(1R,2R,4S,13S)-25-(9H-pyrido[3,4-b]indol-1-yl)-22-aza-11-azoniapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol

C36H45N4O+ — CID 123824849

About (1R,2R,4S,13S)-25-(9H-pyrido[3,4-b]indol-1-yl)-22-aza-11-azoniapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol

(1R,2R,4S,13S)-25-(9H-pyrido[3,4-b]indol-1-yl)-22-aza-11-azoniapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol (PubChem CID 123824849) has the molecular formula C36H45N4O+ and a molecular weight of 549.78 g/mol. Its IUPAC name is (1R,2R,4S,13S)-25-(9H-pyrido[3,4-b]indol-1-yl)-22-aza-11-azoniapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol.

Molecular Properties

• Compound Name: (1R,2R,4S,13S)-25-(9H-pyrido[3,4-b]indol-1-yl)-22-aza-11-azoniapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol
• PubChem CID: 123824849
• Molecular Formula: C36H45N4O+
• Molecular Weight: 549.78 g/mol
• Exact Mass: 549.36
• IUPAC Name: (1R,2R,4S,13S)-25-(9H-pyrido[3,4-b]indol-1-yl)-22-aza-11-azoniapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol
• SMILES: O[C@]12C=C(c3nccc4c3[nH]c3ccccc34)[C@@H]3CCN(CCCCC=CCC1)C[C@@]31C[C@H]3C=CCCCC[NH+]3C12
• InChI: InChI=1S/C36H44N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-16,19,24,26,30,34,38,41H,2-3,5-6,10-12,17-18,20-23,25H2/p+1/t26-,30+,34?,35+,36+/m1/s1
• InChIKey: FUCSLKWLLSEMDQ-JNXBSGBUSA-O
• XLogP: 5.44
• TPSA: 56.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.78
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,13S)-25-(9H-pyrido[3,4-b]indol-1-yl)-22-aza-11-azoniapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol?

The IUPAC name of (1R,2R,4S,13S)-25-(9H-pyrido[3,4-b]indol-1-yl)-22-aza-11-azoniapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol (CID 123824849) is (1R,2R,4S,13S)-25-(9H-pyrido[3,4-b]indol-1-yl)-22-aza-11-azoniapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol.

What is the SMILES notation for (1R,2R,4S,13S)-25-(9H-pyrido[3,4-b]indol-1-yl)-22-aza-11-azoniapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol?

The canonical SMILES for (1R,2R,4S,13S)-25-(9H-pyrido[3,4-b]indol-1-yl)-22-aza-11-azoniapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol is O[C@]12C=C(c3nccc4c3[nH]c3ccccc34)[C@@H]3CCN(CCCCC=CCC1)C[C@@]31C[C@H]3C=CCCCC[NH+]3C12.

What is the InChIKey of (1R,2R,4S,13S)-25-(9H-pyrido[3,4-b]indol-1-yl)-22-aza-11-azoniapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol?

The InChIKey is FUCSLKWLLSEMDQ-JNXBSGBUSA-O. The full InChI is InChI=1S/C36H44N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-16,19,24,26,30,34,38,41H,2-3,5-6,10-12,17-18,20-23,25H2/p+1/t26-,30+,34?,35+,36+/m1/s1.

What are the key properties of (1R,2R,4S,13S)-25-(9H-pyrido[3,4-b]indol-1-yl)-22-aza-11-azoniapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol?

(1R,2R,4S,13S)-25-(9H-pyrido[3,4-b]indol-1-yl)-22-aza-11-azoniapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol has a molecular weight of 549.78 g/mol, XLogP of 5.44, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,4S,13S)-25-(9H-pyrido[3,4-b]indol-1-yl)-22-aza-11-azoniapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol is sourced from PubChem (CID 123824849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).