1-(5,6,7,8,9,10,11,12-octahydrocyclonona[b]indol-4-yl)nonan-1-imine

C24H36N2 — CID 170099529

IUPAC1-(5,6,7,8,9,10,11,12-octahydrocyclonona[b]indol-4-yl)nonan-1-imine
SMILES[H]/N=C(\CCCCCCCC)c1cccc2c3c([nH]c12)CCCCCCC3
InChIInChI=1S/C24H36N2/c1-2-3-4-5-8-11-17-22(25)21-16-13-15-20-19-14-10-7-6-9-12-18-23(19)26-24(20)21/h13,15-16,25-26H,2-12,14,17-18H2,1H3/b25-22+
InChIKeyYVFFPEVPUIMBJN-YYDJUVGSSA-N
MW352.57 g/mol
LogP7.34
Rot. Bonds8

About 1-(5,6,7,8,9,10,11,12-octahydrocyclonona[b]indol-4-yl)nonan-1-imine

1-(5,6,7,8,9,10,11,12-octahydrocyclonona[b]indol-4-yl)nonan-1-imine (PubChem CID 170099529) has the molecular formula C24H36N2 and a molecular weight of 352.57 g/mol. Its IUPAC name is 1-(5,6,7,8,9,10,11,12-octahydrocyclonona[b]indol-4-yl)nonan-1-imine.

Molecular Properties

Compound Name1-(5,6,7,8,9,10,11,12-octahydrocyclonona[b]indol-4-yl)nonan-1-imine
PubChem CID170099529
Molecular FormulaC24H36N2
Molecular Weight352.57 g/mol
Exact Mass352.29
IUPAC Name1-(5,6,7,8,9,10,11,12-octahydrocyclonona[b]indol-4-yl)nonan-1-imine
SMILES[H]/N=C(\CCCCCCCC)c1cccc2c3c([nH]c12)CCCCCCC3
InChIInChI=1S/C24H36N2/c1-2-3-4-5-8-11-17-22(25)21-16-13-15-20-19-14-10-7-6-9-12-18-23(19)26-24(20)21/h13,15-16,25-26H,2-12,14,17-18H2,1H3/b25-22+
InChIKeyYVFFPEVPUIMBJN-YYDJUVGSSA-N
XLogP7.34
TPSA39.64 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.57
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6,7,8,9,10,11,12-octahydrocyclonona[b]indol-4-yl)nonan-1-imine?
The IUPAC name of 1-(5,6,7,8,9,10,11,12-octahydrocyclonona[b]indol-4-yl)nonan-1-imine (CID 170099529) is 1-(5,6,7,8,9,10,11,12-octahydrocyclonona[b]indol-4-yl)nonan-1-imine.
What is the SMILES notation for 1-(5,6,7,8,9,10,11,12-octahydrocyclonona[b]indol-4-yl)nonan-1-imine?
The canonical SMILES for 1-(5,6,7,8,9,10,11,12-octahydrocyclonona[b]indol-4-yl)nonan-1-imine is [H]/N=C(\CCCCCCCC)c1cccc2c3c([nH]c12)CCCCCCC3.
What is the InChIKey of 1-(5,6,7,8,9,10,11,12-octahydrocyclonona[b]indol-4-yl)nonan-1-imine?
The InChIKey is YVFFPEVPUIMBJN-YYDJUVGSSA-N. The full InChI is InChI=1S/C24H36N2/c1-2-3-4-5-8-11-17-22(25)21-16-13-15-20-19-14-10-7-6-9-12-18-23(19)26-24(20)21/h13,15-16,25-26H,2-12,14,17-18H2,1H3/b25-22+.
What are the key properties of 1-(5,6,7,8,9,10,11,12-octahydrocyclonona[b]indol-4-yl)nonan-1-imine?
1-(5,6,7,8,9,10,11,12-octahydrocyclonona[b]indol-4-yl)nonan-1-imine has a molecular weight of 352.57 g/mol, XLogP of 7.34, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6,7,8,9,10,11,12-octahydrocyclonona[b]indol-4-yl)nonan-1-imine is sourced from PubChem (CID 170099529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).