19-(cyclopentylmethyl)-10,11,14-trimethyl-1,6-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene

C29H28N3+ — CID 166030264

About 19-(cyclopentylmethyl)-10,11,14-trimethyl-1,6-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene

19-(cyclopentylmethyl)-10,11,14-trimethyl-1,6-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene (PubChem CID 166030264) has the molecular formula C29H28N3+ and a molecular weight of 418.56 g/mol. Its IUPAC name is 19-(cyclopentylmethyl)-10,11,14-trimethyl-1,6-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene.

Molecular Properties

• Compound Name: 19-(cyclopentylmethyl)-10,11,14-trimethyl-1,6-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
• PubChem CID: 166030264
• Molecular Formula: C29H28N3+
• Molecular Weight: 418.56 g/mol
• Exact Mass: 418.23
• IUPAC Name: 19-(cyclopentylmethyl)-10,11,14-trimethyl-1,6-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
• SMILES: Cc1cc2c3ncccc3n3c4cc(CC5CCCC5)cc5cc[n+](C)c(c(c1C)c23)c54
• InChI: InChI=1S/C29H28N3/c1-17-13-22-27-23(9-6-11-30-27)32-24-16-20(14-19-7-4-5-8-19)15-21-10-12-31(3)29(26(21)24)25(18(17)2)28(22)32/h6,9-13,15-16,19H,4-5,7-8,14H2,1-3H3/q+1
• InChIKey: ANKGJCDFUGCMKV-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 21.18 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.56
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 19-(cyclopentylmethyl)-10,11,14-trimethyl-1,6-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

The IUPAC name of 19-(cyclopentylmethyl)-10,11,14-trimethyl-1,6-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene (CID 166030264) is 19-(cyclopentylmethyl)-10,11,14-trimethyl-1,6-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene.

What is the SMILES notation for 19-(cyclopentylmethyl)-10,11,14-trimethyl-1,6-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

The canonical SMILES for 19-(cyclopentylmethyl)-10,11,14-trimethyl-1,6-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene is Cc1cc2c3ncccc3n3c4cc(CC5CCCC5)cc5cc[n+](C)c(c(c1C)c23)c54.

What is the InChIKey of 19-(cyclopentylmethyl)-10,11,14-trimethyl-1,6-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

The InChIKey is ANKGJCDFUGCMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N3/c1-17-13-22-27-23(9-6-11-30-27)32-24-16-20(14-19-7-4-5-8-19)15-21-10-12-31(3)29(26(21)24)25(18(17)2)28(22)32/h6,9-13,15-16,19H,4-5,7-8,14H2,1-3H3/q+1.

What are the key properties of 19-(cyclopentylmethyl)-10,11,14-trimethyl-1,6-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

19-(cyclopentylmethyl)-10,11,14-trimethyl-1,6-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene has a molecular weight of 418.56 g/mol, XLogP of 6.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(cyclopentylmethyl)-10,11,14-trimethyl-1,6-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene is sourced from PubChem (CID 166030264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).