(Z)-N,N-dimethylheptacos-18-en-10-amine;(Z)-N,N-dimethylhexacos-17-en-9-amine;(22E,25E)-2-methylhentriaconta-22,25-dien-10-amine

C89H179N3 — CID 118341457

IUPAC(Z)-N,N-dimethylheptacos-18-en-10-amine;(Z)-N,N-dimethylhexacos-17-en-9-amine;(22E,25E)-2-methylhentriaconta-22,25-dien-10-amine
SMILESCCCCC/C=C/C/C=C/CCCCCCCCCCCC(N)CCCCCCCC(C)C.CCCCCCCC/C=C\CCCCCCCC(CCCCCCCC)N(C)C.CCCCCCCC/C=C\CCCCCCCC(CCCCCCCCC)N(C)C
InChIInChI=1S/C32H63N.C29H59N.C28H57N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-29-32(33)30-27-24-21-22-25-28-31(2)3;1-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-29(30(3)4)27-25-23-21-12-10-8-6-2;1-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-28(29(3)4)26-24-22-12-10-8-6-2/h8-9,11-12,31-32H,4-7,10,13-30,33H2,1-3H3;16-17,29H,5-15,18-28H2,1-4H3;16-17,28H,5-15,18-27H2,1-4H3/b9-8+,12-11+;2*17-16-
InChIKeyQYIPRIKEJDILKF-HLZUHORKSA-N
MW1291.43 g/mol
LogP30.87
Rot. Bonds73

About (Z)-N,N-dimethylheptacos-18-en-10-amine;(Z)-N,N-dimethylhexacos-17-en-9-amine;(22E,25E)-2-methylhentriaconta-22,25-dien-10-amine

(Z)-N,N-dimethylheptacos-18-en-10-amine;(Z)-N,N-dimethylhexacos-17-en-9-amine;(22E,25E)-2-methylhentriaconta-22,25-dien-10-amine (PubChem CID 118341457) has the molecular formula C89H179N3 and a molecular weight of 1291.43 g/mol. Its IUPAC name is (Z)-N,N-dimethylheptacos-18-en-10-amine;(Z)-N,N-dimethylhexacos-17-en-9-amine;(22E,25E)-2-methylhentriaconta-22,25-dien-10-amine.

Molecular Properties

Compound Name(Z)-N,N-dimethylheptacos-18-en-10-amine;(Z)-N,N-dimethylhexacos-17-en-9-amine;(22E,25E)-2-methylhentriaconta-22,25-dien-10-amine
PubChem CID118341457
Molecular FormulaC89H179N3
Molecular Weight1291.43 g/mol
Exact Mass1290.41
IUPAC Name(Z)-N,N-dimethylheptacos-18-en-10-amine;(Z)-N,N-dimethylhexacos-17-en-9-amine;(22E,25E)-2-methylhentriaconta-22,25-dien-10-amine
SMILESCCCCC/C=C/C/C=C/CCCCCCCCCCCC(N)CCCCCCCC(C)C.CCCCCCCC/C=C\CCCCCCCC(CCCCCCCC)N(C)C.CCCCCCCC/C=C\CCCCCCCC(CCCCCCCCC)N(C)C
InChIInChI=1S/C32H63N.C29H59N.C28H57N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-29-32(33)30-27-24-21-22-25-28-31(2)3;1-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-29(30(3)4)27-25-23-21-12-10-8-6-2;1-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-28(29(3)4)26-24-22-12-10-8-6-2/h8-9,11-12,31-32H,4-7,10,13-30,33H2,1-3H3;16-17,29H,5-15,18-28H2,1-4H3;16-17,28H,5-15,18-27H2,1-4H3/b9-8+,12-11+;2*17-16-
InChIKeyQYIPRIKEJDILKF-HLZUHORKSA-N
XLogP30.87
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds73
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001291.43
LogP ≤ 530.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-N,N-dimethylheptacos-18-en-10-amine;(Z)-N,N-dimethylhexacos-17-en-9-amine;(22E,25E)-2-methylhentriaconta-22,25-dien-10-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-N,N-dimethylheptacos-18-en-10-amine;(Z)-N,N-dimethylhexacos-17-en-9-amine;(22E,25E)-2-methylhentriaconta-22,25-dien-10-amine?
The IUPAC name of (Z)-N,N-dimethylheptacos-18-en-10-amine;(Z)-N,N-dimethylhexacos-17-en-9-amine;(22E,25E)-2-methylhentriaconta-22,25-dien-10-amine (CID 118341457) is (Z)-N,N-dimethylheptacos-18-en-10-amine;(Z)-N,N-dimethylhexacos-17-en-9-amine;(22E,25E)-2-methylhentriaconta-22,25-dien-10-amine.
What is the SMILES notation for (Z)-N,N-dimethylheptacos-18-en-10-amine;(Z)-N,N-dimethylhexacos-17-en-9-amine;(22E,25E)-2-methylhentriaconta-22,25-dien-10-amine?
The canonical SMILES for (Z)-N,N-dimethylheptacos-18-en-10-amine;(Z)-N,N-dimethylhexacos-17-en-9-amine;(22E,25E)-2-methylhentriaconta-22,25-dien-10-amine is CCCCC/C=C/C/C=C/CCCCCCCCCCCC(N)CCCCCCCC(C)C.CCCCCCCC/C=C\CCCCCCCC(CCCCCCCC)N(C)C.CCCCCCCC/C=C\CCCCCCCC(CCCCCCCCC)N(C)C.
What is the InChIKey of (Z)-N,N-dimethylheptacos-18-en-10-amine;(Z)-N,N-dimethylhexacos-17-en-9-amine;(22E,25E)-2-methylhentriaconta-22,25-dien-10-amine?
The InChIKey is QYIPRIKEJDILKF-HLZUHORKSA-N. The full InChI is InChI=1S/C32H63N.C29H59N.C28H57N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-29-32(33)30-27-24-21-22-25-28-31(2)3;1-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-29(30(3)4)27-25-23-21-12-10-8-6-2;1-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-28(29(3)4)26-24-22-12-10-8-6-2/h8-9,11-12,31-32H,4-7,10,13-30,33H2,1-3H3;16-17,29H,5-15,18-28H2,1-4H3;16-17,28H,5-15,18-27H2,1-4H3/b9-8+,12-11+;2*17-16-.
What are the key properties of (Z)-N,N-dimethylheptacos-18-en-10-amine;(Z)-N,N-dimethylhexacos-17-en-9-amine;(22E,25E)-2-methylhentriaconta-22,25-dien-10-amine?
(Z)-N,N-dimethylheptacos-18-en-10-amine;(Z)-N,N-dimethylhexacos-17-en-9-amine;(22E,25E)-2-methylhentriaconta-22,25-dien-10-amine has a molecular weight of 1291.43 g/mol, XLogP of 30.87, 73 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N,N-dimethylheptacos-18-en-10-amine;(Z)-N,N-dimethylhexacos-17-en-9-amine;(22E,25E)-2-methylhentriaconta-22,25-dien-10-amine is sourced from PubChem (CID 118341457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).