1,4-Bis[(3-methoxypropyl)amino]anthraquinone

CAS

93964-12-6

Catalog Number

ACM93964126

Category

Other Products

Molecular Weight

382.452840 [g/mol]

Molecular Formula

C₂₂H₂₆N₂O₄

MSDS COA Spec Sheet

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Specification

Synonyms

EINECS 300-859-4, 1,4-Bis((3-methoxypropyl)amino)anthraquinone, 93964-12-6

IUPAC Name

1,4-bis(3-methoxypropylamino)anthracene-9,10-dione

Canonical SMILES

COCCCNC1=C2C(=C(C=C1)NCCCOC)C(=O)C3=CC=CC=C3C2=O

InChI Key

BUXFGXZGTHYNIB-UHFFFAOYSA-N

Boiling Point

590.3ºC at 760mmHg

Flash Point

310.8ºC

Density

1.234g/cm³

EC Number

300-859-4

Exact Mass

382.18900

H-Bond Acceptor

H-Bond Donor

What is the molecular formula of 1,4-Bis[(3-methoxypropyl)amino]anthraquinone?

The molecular formula is C22H26N2O4.

When was the compound created and last modified according to PubChem?

The compound was created on 2007-07-11 and last modified on 2023-12-30.

What is the IUPAC name of the compound?

The IUPAC name is 1,4-bis(3-methoxypropylamino)anthracene-9,10-dione.

What is the InChI of the compound?

The InChI is InChI=1S/C22H26N2O4/c1-27-13-5-11-23-17-9-10-18(24-12-6-14-28-2)20-19(17)21(25)15-7-3-4-8-16(15)22(20)26/h3-4,7-10,23-24H,5-6,11-14H2,1-2H3.

What is the InChIKey of the compound?

The InChIKey is BUXFGXZGTHYNIB-UHFFFAOYSA-N.

How many hydrogen bond donor counts does the compound have?

The compound has 2 hydrogen bond donors.

What is the XLogP3-AA value for the compound?

The XLogP3-AA value is 4.4.

What is the exact mass of the compound?

The exact mass is 382.18925731 g/mol.

How many rotatable bond counts does the compound have?

The compound has 10 rotatable bond counts.

Is the compound canonicalized?

Yes, the compound is canonicalized.

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