(1S,13S)-N-hexyl-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-3-amine

C23H30N2 — CID 51040439

IUPAC(1S,13S)-N-hexyl-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-3-amine
SMILESCCCCCCNc1c2c(nc3ccccc13)C[C@H]1C=C(C)C[C@@H]2C1
InChIInChI=1S/C23H30N2/c1-3-4-5-8-11-24-23-19-9-6-7-10-20(19)25-21-15-17-12-16(2)13-18(14-17)22(21)23/h6-7,9-10,12,17-18H,3-5,8,11,13-15H2,1-2H3,(H,24,25)/t17-,18+/m0/s1
InChIKeyKJQPTFFGTCXABW-ZWKOTPCHSA-N
MW334.51 g/mol
LogP6.22
Rot. Bonds6

About (1S,13S)-N-hexyl-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-3-amine

(1S,13S)-N-hexyl-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-3-amine (PubChem CID 51040439) has the molecular formula C23H30N2 and a molecular weight of 334.51 g/mol. Its IUPAC name is (1S,13S)-N-hexyl-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-3-amine.

Molecular Properties

Compound Name(1S,13S)-N-hexyl-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-3-amine
PubChem CID51040439
Molecular FormulaC23H30N2
Molecular Weight334.51 g/mol
Exact Mass334.24
IUPAC Name(1S,13S)-N-hexyl-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-3-amine
SMILESCCCCCCNc1c2c(nc3ccccc13)C[C@H]1C=C(C)C[C@@H]2C1
InChIInChI=1S/C23H30N2/c1-3-4-5-8-11-24-23-19-9-6-7-10-20(19)25-21-15-17-12-16(2)13-18(14-17)22(21)23/h6-7,9-10,12,17-18H,3-5,8,11,13-15H2,1-2H3,(H,24,25)/t17-,18+/m0/s1
InChIKeyKJQPTFFGTCXABW-ZWKOTPCHSA-N
XLogP6.22
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.51
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,13S)-N-hexyl-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,13S)-N-hexyl-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-3-amine?
The IUPAC name of (1S,13S)-N-hexyl-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-3-amine (CID 51040439) is (1S,13S)-N-hexyl-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-3-amine.
What is the SMILES notation for (1S,13S)-N-hexyl-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-3-amine?
The canonical SMILES for (1S,13S)-N-hexyl-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-3-amine is CCCCCCNc1c2c(nc3ccccc13)C[C@H]1C=C(C)C[C@@H]2C1.
What is the InChIKey of (1S,13S)-N-hexyl-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-3-amine?
The InChIKey is KJQPTFFGTCXABW-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H30N2/c1-3-4-5-8-11-24-23-19-9-6-7-10-20(19)25-21-15-17-12-16(2)13-18(14-17)22(21)23/h6-7,9-10,12,17-18H,3-5,8,11,13-15H2,1-2H3,(H,24,25)/t17-,18+/m0/s1.
What are the key properties of (1S,13S)-N-hexyl-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-3-amine?
(1S,13S)-N-hexyl-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-3-amine has a molecular weight of 334.51 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13S)-N-hexyl-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-3-amine is sourced from PubChem (CID 51040439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).