(2S)-N,N-dimethyl-2-nonylhenicosa-12,15-dien-1-amine

C32H63N — CID 175125330

IUPAC(2S)-N,N-dimethyl-2-nonylhenicosa-12,15-dien-1-amine
SMILESCCCCCC=CCC=CCCCCCCCCC[C@H](CCCCCCCCC)CN(C)C
InChIInChI=1S/C32H63N/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32(31-33(3)4)29-27-25-23-12-10-8-6-2/h13-14,16-17,32H,5-12,15,18-31H2,1-4H3/t32-/m0/s1
InChIKeyFWZOXUYXRMSMKT-YTTGMZPUSA-N
MW461.86 g/mol
LogP10.90
Rot. Bonds26

About (2S)-N,N-dimethyl-2-nonylhenicosa-12,15-dien-1-amine

(2S)-N,N-dimethyl-2-nonylhenicosa-12,15-dien-1-amine (PubChem CID 175125330) has the molecular formula C32H63N and a molecular weight of 461.86 g/mol. Its IUPAC name is (2S)-N,N-dimethyl-2-nonylhenicosa-12,15-dien-1-amine.

Molecular Properties

Compound Name(2S)-N,N-dimethyl-2-nonylhenicosa-12,15-dien-1-amine
PubChem CID175125330
Molecular FormulaC32H63N
Molecular Weight461.86 g/mol
Exact Mass461.50
IUPAC Name(2S)-N,N-dimethyl-2-nonylhenicosa-12,15-dien-1-amine
SMILESCCCCCC=CCC=CCCCCCCCCC[C@H](CCCCCCCCC)CN(C)C
InChIInChI=1S/C32H63N/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32(31-33(3)4)29-27-25-23-12-10-8-6-2/h13-14,16-17,32H,5-12,15,18-31H2,1-4H3/t32-/m0/s1
InChIKeyFWZOXUYXRMSMKT-YTTGMZPUSA-N
XLogP10.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.86
LogP ≤ 510.90
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'}

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Related Compounds

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N,N-dimethyl-2-octyldodecan-1-amine
CID 21291112
N,N-dimethyl-2-nonylhenicosan-1-amine
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(25Z)-N,N-dimethylhentriaconta-22,25-dien-10-amine
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(18E,21E)-N,N-dimethylheptacosa-18,21-dien-10-amine
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(20Z,23Z)-10-[2-(dimethylamino)ethyl]nonacosa-20,23-dienal
CID 146462803
methyl (Z)-21-[(dimethylamino)methyl]nonacos-9-enoate
CID 71678812
(Z)-1-(dimethylamino)icos-11-en-2-ol
CID 90344729
hexatriaconta-6,9,12,24,27,30-hexaene
CID 54437867
(6Z,9Z)-nonadeca-6,9-diene
CID 14701065

Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-dimethyl-2-nonylhenicosa-12,15-dien-1-amine?
The IUPAC name of (2S)-N,N-dimethyl-2-nonylhenicosa-12,15-dien-1-amine (CID 175125330) is (2S)-N,N-dimethyl-2-nonylhenicosa-12,15-dien-1-amine.
What is the SMILES notation for (2S)-N,N-dimethyl-2-nonylhenicosa-12,15-dien-1-amine?
The canonical SMILES for (2S)-N,N-dimethyl-2-nonylhenicosa-12,15-dien-1-amine is CCCCCC=CCC=CCCCCCCCCC[C@H](CCCCCCCCC)CN(C)C.
What is the InChIKey of (2S)-N,N-dimethyl-2-nonylhenicosa-12,15-dien-1-amine?
The InChIKey is FWZOXUYXRMSMKT-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H63N/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32(31-33(3)4)29-27-25-23-12-10-8-6-2/h13-14,16-17,32H,5-12,15,18-31H2,1-4H3/t32-/m0/s1.
What are the key properties of (2S)-N,N-dimethyl-2-nonylhenicosa-12,15-dien-1-amine?
(2S)-N,N-dimethyl-2-nonylhenicosa-12,15-dien-1-amine has a molecular weight of 461.86 g/mol, XLogP of 10.90, 26 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-dimethyl-2-nonylhenicosa-12,15-dien-1-amine is sourced from PubChem (CID 175125330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).