(5Z,11E,18Z)-1-aza-13-azoniatetracyclo[20.3.1.19,13.011,23]heptacosa-5,9,11(23),13(27),18,22(26)-hexaene

C25H35N2+ — CID 177453801

About (5Z,11E,18Z)-1-aza-13-azoniatetracyclo[20.3.1.19,13.011,23]heptacosa-5,9,11(23),13(27),18,22(26)-hexaene

(5Z,11E,18Z)-1-aza-13-azoniatetracyclo[20.3.1.19,13.011,23]heptacosa-5,9,11(23),13(27),18,22(26)-hexaene (PubChem CID 177453801) has the molecular formula C25H35N2+ and a molecular weight of 363.57 g/mol. Its IUPAC name is (5Z,11E,18Z)-1-aza-13-azoniatetracyclo[20.3.1.19,13.011,23]heptacosa-5,9,11(23),13(27),18,22(26)-hexaene.

Molecular Properties

• Compound Name: (5Z,11E,18Z)-1-aza-13-azoniatetracyclo[20.3.1.19,13.011,23]heptacosa-5,9,11(23),13(27),18,22(26)-hexaene
• PubChem CID: 177453801
• Molecular Formula: C25H35N2+
• Molecular Weight: 363.57 g/mol
• Exact Mass: 363.28
• IUPAC Name: (5Z,11E,18Z)-1-aza-13-azoniatetracyclo[20.3.1.19,13.011,23]heptacosa-5,9,11(23),13(27),18,22(26)-hexaene
• SMILES: C1=C2C=[N+]3CCCC/C=C\CCC4=CN(CCC/C=C\CC2)CC/C4=C/1C3
• InChI: InChI=1S/C25H35N2/c1-2-6-11-16-27-19-22-12-8-4-3-7-10-15-26-17-14-25(24(18-22)21-27)23(20-26)13-9-5-1/h1,3-5,18-20H,2,6-17,21H2/q+1/b4-3-,5-1-
• InChIKey: DARADLMQZRGGJF-IJGLLSCASA-N
• XLogP: 5.55
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	363.57
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z,11E,18Z)-1-aza-13-azoniatetracyclo[20.3.1.19,13.011,23]heptacosa-5,9,11(23),13(27),18,22(26)-hexaene?

The IUPAC name of (5Z,11E,18Z)-1-aza-13-azoniatetracyclo[20.3.1.19,13.011,23]heptacosa-5,9,11(23),13(27),18,22(26)-hexaene (CID 177453801) is (5Z,11E,18Z)-1-aza-13-azoniatetracyclo[20.3.1.19,13.011,23]heptacosa-5,9,11(23),13(27),18,22(26)-hexaene.

What is the SMILES notation for (5Z,11E,18Z)-1-aza-13-azoniatetracyclo[20.3.1.19,13.011,23]heptacosa-5,9,11(23),13(27),18,22(26)-hexaene?

The canonical SMILES for (5Z,11E,18Z)-1-aza-13-azoniatetracyclo[20.3.1.19,13.011,23]heptacosa-5,9,11(23),13(27),18,22(26)-hexaene is C1=C2C=[N+]3CCCC/C=C\CCC4=CN(CCC/C=C\CC2)CC/C4=C/1C3.

What is the InChIKey of (5Z,11E,18Z)-1-aza-13-azoniatetracyclo[20.3.1.19,13.011,23]heptacosa-5,9,11(23),13(27),18,22(26)-hexaene?

The InChIKey is DARADLMQZRGGJF-IJGLLSCASA-N. The full InChI is InChI=1S/C25H35N2/c1-2-6-11-16-27-19-22-12-8-4-3-7-10-15-26-17-14-25(24(18-22)21-27)23(20-26)13-9-5-1/h1,3-5,18-20H,2,6-17,21H2/q+1/b4-3-,5-1-.

What are the key properties of (5Z,11E,18Z)-1-aza-13-azoniatetracyclo[20.3.1.19,13.011,23]heptacosa-5,9,11(23),13(27),18,22(26)-hexaene?

(5Z,11E,18Z)-1-aza-13-azoniatetracyclo[20.3.1.19,13.011,23]heptacosa-5,9,11(23),13(27),18,22(26)-hexaene has a molecular weight of 363.57 g/mol, XLogP of 5.55, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z,11E,18Z)-1-aza-13-azoniatetracyclo[20.3.1.19,13.011,23]heptacosa-5,9,11(23),13(27),18,22(26)-hexaene is sourced from PubChem (CID 177453801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).