5-amino-2-[4-[2-(diethylamino)ethylamino]anilino]-4-[4-[2-(diethylamino)ethylamino]phenyl]iminocyclohexa-2,5-dien-1-one

C30H43N7O — CID 70820288

IUPAC5-amino-2-[4-[2-(diethylamino)ethylamino]anilino]-4-[4-[2-(diethylamino)ethylamino]phenyl]iminocyclohexa-2,5-dien-1-one
SMILESCCN(CC)CCNc1ccc(/N=C2\C=C(Nc3ccc(NCCN(CC)CC)cc3)C(=O)C=C2N)cc1
InChIInChI=1S/C30H43N7O/c1-5-36(6-2)19-17-32-23-9-13-25(14-10-23)34-28-22-29(30(38)21-27(28)31)35-26-15-11-24(12-16-26)33-18-20-37(7-3)8-4/h9-16,21-22,32-33,35H,5-8,17-20,31H2,1-4H3/b34-28+
InChIKeyJLIDRKPKKJQBSP-CDSHQWRTSA-N
MW517.72 g/mol
LogP4.69
Rot. Bonds15

About 5-amino-2-[4-[2-(diethylamino)ethylamino]anilino]-4-[4-[2-(diethylamino)ethylamino]phenyl]iminocyclohexa-2,5-dien-1-one

5-amino-2-[4-[2-(diethylamino)ethylamino]anilino]-4-[4-[2-(diethylamino)ethylamino]phenyl]iminocyclohexa-2,5-dien-1-one (PubChem CID 70820288) has the molecular formula C30H43N7O and a molecular weight of 517.72 g/mol. Its IUPAC name is 5-amino-2-[4-[2-(diethylamino)ethylamino]anilino]-4-[4-[2-(diethylamino)ethylamino]phenyl]iminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name5-amino-2-[4-[2-(diethylamino)ethylamino]anilino]-4-[4-[2-(diethylamino)ethylamino]phenyl]iminocyclohexa-2,5-dien-1-one
PubChem CID70820288
Molecular FormulaC30H43N7O
Molecular Weight517.72 g/mol
Exact Mass517.35
IUPAC Name5-amino-2-[4-[2-(diethylamino)ethylamino]anilino]-4-[4-[2-(diethylamino)ethylamino]phenyl]iminocyclohexa-2,5-dien-1-one
SMILESCCN(CC)CCNc1ccc(/N=C2\C=C(Nc3ccc(NCCN(CC)CC)cc3)C(=O)C=C2N)cc1
InChIInChI=1S/C30H43N7O/c1-5-36(6-2)19-17-32-23-9-13-25(14-10-23)34-28-22-29(30(38)21-27(28)31)35-26-15-11-24(12-16-26)33-18-20-37(7-3)8-4/h9-16,21-22,32-33,35H,5-8,17-20,31H2,1-4H3/b34-28+
InChIKeyJLIDRKPKKJQBSP-CDSHQWRTSA-N
XLogP4.69
TPSA98.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.72
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[4-[2-(diethylamino)ethylamino]anilino]-4-[4-[2-(diethylamino)ethylamino]phenyl]iminocyclohexa-2,5-dien-1-one?
The IUPAC name of 5-amino-2-[4-[2-(diethylamino)ethylamino]anilino]-4-[4-[2-(diethylamino)ethylamino]phenyl]iminocyclohexa-2,5-dien-1-one (CID 70820288) is 5-amino-2-[4-[2-(diethylamino)ethylamino]anilino]-4-[4-[2-(diethylamino)ethylamino]phenyl]iminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 5-amino-2-[4-[2-(diethylamino)ethylamino]anilino]-4-[4-[2-(diethylamino)ethylamino]phenyl]iminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 5-amino-2-[4-[2-(diethylamino)ethylamino]anilino]-4-[4-[2-(diethylamino)ethylamino]phenyl]iminocyclohexa-2,5-dien-1-one is CCN(CC)CCNc1ccc(/N=C2\C=C(Nc3ccc(NCCN(CC)CC)cc3)C(=O)C=C2N)cc1.
What is the InChIKey of 5-amino-2-[4-[2-(diethylamino)ethylamino]anilino]-4-[4-[2-(diethylamino)ethylamino]phenyl]iminocyclohexa-2,5-dien-1-one?
The InChIKey is JLIDRKPKKJQBSP-CDSHQWRTSA-N. The full InChI is InChI=1S/C30H43N7O/c1-5-36(6-2)19-17-32-23-9-13-25(14-10-23)34-28-22-29(30(38)21-27(28)31)35-26-15-11-24(12-16-26)33-18-20-37(7-3)8-4/h9-16,21-22,32-33,35H,5-8,17-20,31H2,1-4H3/b34-28+.
What are the key properties of 5-amino-2-[4-[2-(diethylamino)ethylamino]anilino]-4-[4-[2-(diethylamino)ethylamino]phenyl]iminocyclohexa-2,5-dien-1-one?
5-amino-2-[4-[2-(diethylamino)ethylamino]anilino]-4-[4-[2-(diethylamino)ethylamino]phenyl]iminocyclohexa-2,5-dien-1-one has a molecular weight of 517.72 g/mol, XLogP of 4.69, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[4-[2-(diethylamino)ethylamino]anilino]-4-[4-[2-(diethylamino)ethylamino]phenyl]iminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 70820288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).