4-[(8E,10E)-docosa-1,8,10,14,15,16-hexaen-2-yl]-N,N-dimethylcyclohexan-1-amine

C30H49N — CID 155073468

IUPAC4-[(8E,10E)-docosa-1,8,10,14,15,16-hexaen-2-yl]-N,N-dimethylcyclohexan-1-amine
SMILESC=C(CCCCC/C=C/C=C/CCC=C=C=CCCCCC)C1CCC(N(C)C)CC1
InChIInChI=1S/C30H49N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(2)29-24-26-30(27-25-29)31(3)4/h9,12,15-18,29-30H,2,5-8,13-14,19-27H2,1,3-4H3/b12-9+,16-15+,18-17+
InChIKeyBJRRJSVMTAMXQY-REBODHAWSA-N
MW423.73 g/mol
LogP8.95
Rot. Bonds16

About 4-[(8E,10E)-docosa-1,8,10,14,15,16-hexaen-2-yl]-N,N-dimethylcyclohexan-1-amine

4-[(8E,10E)-docosa-1,8,10,14,15,16-hexaen-2-yl]-N,N-dimethylcyclohexan-1-amine (PubChem CID 155073468) has the molecular formula C30H49N and a molecular weight of 423.73 g/mol. Its IUPAC name is 4-[(8E,10E)-docosa-1,8,10,14,15,16-hexaen-2-yl]-N,N-dimethylcyclohexan-1-amine.

Molecular Properties

Compound Name4-[(8E,10E)-docosa-1,8,10,14,15,16-hexaen-2-yl]-N,N-dimethylcyclohexan-1-amine
PubChem CID155073468
Molecular FormulaC30H49N
Molecular Weight423.73 g/mol
Exact Mass423.39
IUPAC Name4-[(8E,10E)-docosa-1,8,10,14,15,16-hexaen-2-yl]-N,N-dimethylcyclohexan-1-amine
SMILESC=C(CCCCC/C=C/C=C/CCC=C=C=CCCCCC)C1CCC(N(C)C)CC1
InChIInChI=1S/C30H49N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(2)29-24-26-30(27-25-29)31(3)4/h9,12,15-18,29-30H,2,5-8,13-14,19-27H2,1,3-4H3/b12-9+,16-15+,18-17+
InChIKeyBJRRJSVMTAMXQY-REBODHAWSA-N
XLogP8.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.73
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(8E,10E)-docosa-1,8,10,14,15,16-hexaen-2-yl]-N,N-dimethylcyclohexan-1-amine?
The IUPAC name of 4-[(8E,10E)-docosa-1,8,10,14,15,16-hexaen-2-yl]-N,N-dimethylcyclohexan-1-amine (CID 155073468) is 4-[(8E,10E)-docosa-1,8,10,14,15,16-hexaen-2-yl]-N,N-dimethylcyclohexan-1-amine.
What is the SMILES notation for 4-[(8E,10E)-docosa-1,8,10,14,15,16-hexaen-2-yl]-N,N-dimethylcyclohexan-1-amine?
The canonical SMILES for 4-[(8E,10E)-docosa-1,8,10,14,15,16-hexaen-2-yl]-N,N-dimethylcyclohexan-1-amine is C=C(CCCCC/C=C/C=C/CCC=C=C=CCCCCC)C1CCC(N(C)C)CC1.
What is the InChIKey of 4-[(8E,10E)-docosa-1,8,10,14,15,16-hexaen-2-yl]-N,N-dimethylcyclohexan-1-amine?
The InChIKey is BJRRJSVMTAMXQY-REBODHAWSA-N. The full InChI is InChI=1S/C30H49N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(2)29-24-26-30(27-25-29)31(3)4/h9,12,15-18,29-30H,2,5-8,13-14,19-27H2,1,3-4H3/b12-9+,16-15+,18-17+.
What are the key properties of 4-[(8E,10E)-docosa-1,8,10,14,15,16-hexaen-2-yl]-N,N-dimethylcyclohexan-1-amine?
4-[(8E,10E)-docosa-1,8,10,14,15,16-hexaen-2-yl]-N,N-dimethylcyclohexan-1-amine has a molecular weight of 423.73 g/mol, XLogP of 8.95, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8E,10E)-docosa-1,8,10,14,15,16-hexaen-2-yl]-N,N-dimethylcyclohexan-1-amine is sourced from PubChem (CID 155073468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).