1-N,3-N-dimethyl-1-N,3-N-bis[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]benzene-1,3-diamine

C32H38N6+2 — CID 42631548

About 1-N,3-N-dimethyl-1-N,3-N-bis[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]benzene-1,3-diamine

1-N,3-N-dimethyl-1-N,3-N-bis[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]benzene-1,3-diamine (PubChem CID 42631548) has the molecular formula C32H38N6+2 and a molecular weight of 506.70 g/mol. Its IUPAC name is 1-N,3-N-dimethyl-1-N,3-N-bis[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]benzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N,3-N-dimethyl-1-N,3-N-bis[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]benzene-1,3-diamine
• PubChem CID: 42631548
• Molecular Formula: C32H38N6+2
• Molecular Weight: 506.70 g/mol
• Exact Mass: 506.31
• IUPAC Name: 1-N,3-N-dimethyl-1-N,3-N-bis[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]benzene-1,3-diamine
• SMILES: CN(/N=C/C1=[N+](C)c2ccccc2C1(C)C)c1cccc(N(C)/N=C/C2=[N+](C)c3ccccc3C2(C)C)c1
• InChI: InChI=1S/C32H38N6/c1-31(2)25-16-9-11-18-27(25)35(5)29(31)21-33-37(7)23-14-13-15-24(20-23)38(8)34-22-30-32(3,4)26-17-10-12-19-28(26)36(30)6/h9-22H,1-8H3/q+2
• InChIKey: OYGNWNVYJKKHKP-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 37.22 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.70
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-dimethyl-1-N,3-N-bis[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]benzene-1,3-diamine?

The IUPAC name of 1-N,3-N-dimethyl-1-N,3-N-bis[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]benzene-1,3-diamine (CID 42631548) is 1-N,3-N-dimethyl-1-N,3-N-bis[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]benzene-1,3-diamine.

What is the SMILES notation for 1-N,3-N-dimethyl-1-N,3-N-bis[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]benzene-1,3-diamine?

The canonical SMILES for 1-N,3-N-dimethyl-1-N,3-N-bis[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]benzene-1,3-diamine is CN(/N=C/C1=[N+](C)c2ccccc2C1(C)C)c1cccc(N(C)/N=C/C2=[N+](C)c3ccccc3C2(C)C)c1.

What is the InChIKey of 1-N,3-N-dimethyl-1-N,3-N-bis[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]benzene-1,3-diamine?

The InChIKey is OYGNWNVYJKKHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6/c1-31(2)25-16-9-11-18-27(25)35(5)29(31)21-33-37(7)23-14-13-15-24(20-23)38(8)34-22-30-32(3,4)26-17-10-12-19-28(26)36(30)6/h9-22H,1-8H3/q+2.

What are the key properties of 1-N,3-N-dimethyl-1-N,3-N-bis[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]benzene-1,3-diamine?

1-N,3-N-dimethyl-1-N,3-N-bis[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]benzene-1,3-diamine has a molecular weight of 506.70 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-dimethyl-1-N,3-N-bis[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]benzene-1,3-diamine is sourced from PubChem (CID 42631548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).