9-[4-(diethylamino)phenyl]-3-N,3-N,6-N,6-N-tetraethyl-10-methylacridin-10-ium-3,6-diamine

C32H43N4+ — CID 144754130

IUPAC9-[4-(diethylamino)phenyl]-3-N,3-N,6-N,6-N-tetraethyl-10-methylacridin-10-ium-3,6-diamine
SMILESCCN(CC)c1ccc(-c2c3ccc(N(CC)CC)cc3[n+](C)c3cc(N(CC)CC)ccc23)cc1
InChIInChI=1S/C32H43N4/c1-8-34(9-2)25-16-14-24(15-17-25)32-28-20-18-26(35(10-3)11-4)22-30(28)33(7)31-23-27(19-21-29(31)32)36(12-5)13-6/h14-23H,8-13H2,1-7H3/q+1
InChIKeyNODGMCTXPBJAAA-UHFFFAOYSA-N
MW483.72 g/mol
LogP7.02
Rot. Bonds10

About 9-[4-(diethylamino)phenyl]-3-N,3-N,6-N,6-N-tetraethyl-10-methylacridin-10-ium-3,6-diamine

9-[4-(diethylamino)phenyl]-3-N,3-N,6-N,6-N-tetraethyl-10-methylacridin-10-ium-3,6-diamine (PubChem CID 144754130) has the molecular formula C32H43N4+ and a molecular weight of 483.72 g/mol. Its IUPAC name is 9-[4-(diethylamino)phenyl]-3-N,3-N,6-N,6-N-tetraethyl-10-methylacridin-10-ium-3,6-diamine.

Molecular Properties

Compound Name9-[4-(diethylamino)phenyl]-3-N,3-N,6-N,6-N-tetraethyl-10-methylacridin-10-ium-3,6-diamine
PubChem CID144754130
Molecular FormulaC32H43N4+
Molecular Weight483.72 g/mol
Exact Mass483.35
IUPAC Name9-[4-(diethylamino)phenyl]-3-N,3-N,6-N,6-N-tetraethyl-10-methylacridin-10-ium-3,6-diamine
SMILESCCN(CC)c1ccc(-c2c3ccc(N(CC)CC)cc3[n+](C)c3cc(N(CC)CC)ccc23)cc1
InChIInChI=1S/C32H43N4/c1-8-34(9-2)25-16-14-24(15-17-25)32-28-20-18-26(35(10-3)11-4)22-30(28)33(7)31-23-27(19-21-29(31)32)36(12-5)13-6/h14-23H,8-13H2,1-7H3/q+1
InChIKeyNODGMCTXPBJAAA-UHFFFAOYSA-N
XLogP7.02
TPSA13.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.72
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(diethylamino)phenyl]-3-N,3-N,6-N,6-N-tetraethyl-10-methylacridin-10-ium-3,6-diamine?
The IUPAC name of 9-[4-(diethylamino)phenyl]-3-N,3-N,6-N,6-N-tetraethyl-10-methylacridin-10-ium-3,6-diamine (CID 144754130) is 9-[4-(diethylamino)phenyl]-3-N,3-N,6-N,6-N-tetraethyl-10-methylacridin-10-ium-3,6-diamine.
What is the SMILES notation for 9-[4-(diethylamino)phenyl]-3-N,3-N,6-N,6-N-tetraethyl-10-methylacridin-10-ium-3,6-diamine?
The canonical SMILES for 9-[4-(diethylamino)phenyl]-3-N,3-N,6-N,6-N-tetraethyl-10-methylacridin-10-ium-3,6-diamine is CCN(CC)c1ccc(-c2c3ccc(N(CC)CC)cc3[n+](C)c3cc(N(CC)CC)ccc23)cc1.
What is the InChIKey of 9-[4-(diethylamino)phenyl]-3-N,3-N,6-N,6-N-tetraethyl-10-methylacridin-10-ium-3,6-diamine?
The InChIKey is NODGMCTXPBJAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N4/c1-8-34(9-2)25-16-14-24(15-17-25)32-28-20-18-26(35(10-3)11-4)22-30(28)33(7)31-23-27(19-21-29(31)32)36(12-5)13-6/h14-23H,8-13H2,1-7H3/q+1.
What are the key properties of 9-[4-(diethylamino)phenyl]-3-N,3-N,6-N,6-N-tetraethyl-10-methylacridin-10-ium-3,6-diamine?
9-[4-(diethylamino)phenyl]-3-N,3-N,6-N,6-N-tetraethyl-10-methylacridin-10-ium-3,6-diamine has a molecular weight of 483.72 g/mol, XLogP of 7.02, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(diethylamino)phenyl]-3-N,3-N,6-N,6-N-tetraethyl-10-methylacridin-10-ium-3,6-diamine is sourced from PubChem (CID 144754130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).