N-[[[1,3-di(propan-2-yl)benzimidazol-2-ylidene]amino]-propan-2-ylphosphanyl]-1,3-di(propan-2-yl)benzimidazol-3-ium-2-amine

C29H44N6P+ — CID 132500443

About N-[[[1,3-di(propan-2-yl)benzimidazol-2-ylidene]amino]-propan-2-ylphosphanyl]-1,3-di(propan-2-yl)benzimidazol-3-ium-2-amine

N-[[[1,3-di(propan-2-yl)benzimidazol-2-ylidene]amino]-propan-2-ylphosphanyl]-1,3-di(propan-2-yl)benzimidazol-3-ium-2-amine (PubChem CID 132500443) has the molecular formula C29H44N6P+ and a molecular weight of 507.69 g/mol. Its IUPAC name is N-[[[1,3-di(propan-2-yl)benzimidazol-2-ylidene]amino]-propan-2-ylphosphanyl]-1,3-di(propan-2-yl)benzimidazol-3-ium-2-amine.

Molecular Properties

• Compound Name: N-[[[1,3-di(propan-2-yl)benzimidazol-2-ylidene]amino]-propan-2-ylphosphanyl]-1,3-di(propan-2-yl)benzimidazol-3-ium-2-amine
• PubChem CID: 132500443
• Molecular Formula: C29H44N6P+
• Molecular Weight: 507.69 g/mol
• Exact Mass: 507.34
• IUPAC Name: N-[[[1,3-di(propan-2-yl)benzimidazol-2-ylidene]amino]-propan-2-ylphosphanyl]-1,3-di(propan-2-yl)benzimidazol-3-ium-2-amine
• SMILES: CC(C)n1c(NP(N=c2n(C(C)C)c3ccccc3n2C(C)C)C(C)C)[n+](C(C)C)c2ccccc21
• InChI: InChI=1S/C29H43N6P/c1-19(2)32-24-15-11-12-16-25(24)33(20(3)4)28(32)30-36(23(9)10)31-29-34(21(5)6)26-17-13-14-18-27(26)35(29)22(7)8/h11-23H,1-10H3/p+1
• InChIKey: UIRGCKFFMGDDTC-UHFFFAOYSA-O
• XLogP: 7.74
• TPSA: 43.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.69
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[[1,3-di(propan-2-yl)benzimidazol-2-ylidene]amino]-propan-2-ylphosphanyl]-1,3-di(propan-2-yl)benzimidazol-3-ium-2-amine?

The IUPAC name of N-[[[1,3-di(propan-2-yl)benzimidazol-2-ylidene]amino]-propan-2-ylphosphanyl]-1,3-di(propan-2-yl)benzimidazol-3-ium-2-amine (CID 132500443) is N-[[[1,3-di(propan-2-yl)benzimidazol-2-ylidene]amino]-propan-2-ylphosphanyl]-1,3-di(propan-2-yl)benzimidazol-3-ium-2-amine.

What is the SMILES notation for N-[[[1,3-di(propan-2-yl)benzimidazol-2-ylidene]amino]-propan-2-ylphosphanyl]-1,3-di(propan-2-yl)benzimidazol-3-ium-2-amine?

The canonical SMILES for N-[[[1,3-di(propan-2-yl)benzimidazol-2-ylidene]amino]-propan-2-ylphosphanyl]-1,3-di(propan-2-yl)benzimidazol-3-ium-2-amine is CC(C)n1c(NP(N=c2n(C(C)C)c3ccccc3n2C(C)C)C(C)C)[n+](C(C)C)c2ccccc21.

What is the InChIKey of N-[[[1,3-di(propan-2-yl)benzimidazol-2-ylidene]amino]-propan-2-ylphosphanyl]-1,3-di(propan-2-yl)benzimidazol-3-ium-2-amine?

The InChIKey is UIRGCKFFMGDDTC-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H43N6P/c1-19(2)32-24-15-11-12-16-25(24)33(20(3)4)28(32)30-36(23(9)10)31-29-34(21(5)6)26-17-13-14-18-27(26)35(29)22(7)8/h11-23H,1-10H3/p+1.

What are the key properties of N-[[[1,3-di(propan-2-yl)benzimidazol-2-ylidene]amino]-propan-2-ylphosphanyl]-1,3-di(propan-2-yl)benzimidazol-3-ium-2-amine?

N-[[[1,3-di(propan-2-yl)benzimidazol-2-ylidene]amino]-propan-2-ylphosphanyl]-1,3-di(propan-2-yl)benzimidazol-3-ium-2-amine has a molecular weight of 507.69 g/mol, XLogP of 7.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[[1,3-di(propan-2-yl)benzimidazol-2-ylidene]amino]-propan-2-ylphosphanyl]-1,3-di(propan-2-yl)benzimidazol-3-ium-2-amine is sourced from PubChem (CID 132500443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).