15-[(N-phenylanilino)methyl]-22-oxa-8-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaen-17-amine

C37H27N4O+ — CID 169021333

About 15-[(N-phenylanilino)methyl]-22-oxa-8-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaen-17-amine

15-[(N-phenylanilino)methyl]-22-oxa-8-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaen-17-amine (PubChem CID 169021333) has the molecular formula C37H27N4O+ and a molecular weight of 543.65 g/mol. Its IUPAC name is 15-[(N-phenylanilino)methyl]-22-oxa-8-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaen-17-amine.

Molecular Properties

• Compound Name: 15-[(N-phenylanilino)methyl]-22-oxa-8-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaen-17-amine
• PubChem CID: 169021333
• Molecular Formula: C37H27N4O+
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.22
• IUPAC Name: 15-[(N-phenylanilino)methyl]-22-oxa-8-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaen-17-amine
• SMILES: Nc1cccc2c1C1(CN(c3ccccc3)c3ccccc3)c3c(ccc4c5ccccc5n(c34)-c3cccc[n+]31)O2
• InChI: InChI=1S/C37H27N4O/c38-29-17-11-19-31-34(29)37(24-39(25-12-3-1-4-13-25)26-14-5-2-6-15-26)35-32(42-31)22-21-28-27-16-7-8-18-30(27)41(36(28)35)33-20-9-10-23-40(33)37/h1-23H,24,38H2/q+1
• InChIKey: WWIPDKNXDJSZMQ-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 47.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-[(N-phenylanilino)methyl]-22-oxa-8-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaen-17-amine?

The IUPAC name of 15-[(N-phenylanilino)methyl]-22-oxa-8-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaen-17-amine (CID 169021333) is 15-[(N-phenylanilino)methyl]-22-oxa-8-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaen-17-amine.

What is the SMILES notation for 15-[(N-phenylanilino)methyl]-22-oxa-8-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaen-17-amine?

The canonical SMILES for 15-[(N-phenylanilino)methyl]-22-oxa-8-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaen-17-amine is Nc1cccc2c1C1(CN(c3ccccc3)c3ccccc3)c3c(ccc4c5ccccc5n(c34)-c3cccc[n+]31)O2.

What is the InChIKey of 15-[(N-phenylanilino)methyl]-22-oxa-8-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaen-17-amine?

The InChIKey is WWIPDKNXDJSZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27N4O/c38-29-17-11-19-31-34(29)37(24-39(25-12-3-1-4-13-25)26-14-5-2-6-15-26)35-32(42-31)22-21-28-27-16-7-8-18-30(27)41(36(28)35)33-20-9-10-23-40(33)37/h1-23H,24,38H2/q+1.

What are the key properties of 15-[(N-phenylanilino)methyl]-22-oxa-8-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaen-17-amine?

15-[(N-phenylanilino)methyl]-22-oxa-8-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaen-17-amine has a molecular weight of 543.65 g/mol, XLogP of 7.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[(N-phenylanilino)methyl]-22-oxa-8-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaen-17-amine is sourced from PubChem (CID 169021333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).