(18E,21E)-N,N-dimethylheptacosa-18,21-dien-10-amine

C29H57N — CID 87170077

IUPAC(18E,21E)-N,N-dimethylheptacosa-18,21-dien-10-amine
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(CCCCCCCCC)N(C)C
InChIInChI=1S/C29H57N/c1-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-29(30(3)4)27-25-23-21-12-10-8-6-2/h13-14,16-17,29H,5-12,15,18-28H2,1-4H3/b14-13+,17-16+
InChIKeyFFEFKDZFCYQVMR-VLDVYECUSA-N
MW419.78 g/mol
LogP9.87
Rot. Bonds23

About (18E,21E)-N,N-dimethylheptacosa-18,21-dien-10-amine

(18E,21E)-N,N-dimethylheptacosa-18,21-dien-10-amine (PubChem CID 87170077) has the molecular formula C29H57N and a molecular weight of 419.78 g/mol. Its IUPAC name is (18E,21E)-N,N-dimethylheptacosa-18,21-dien-10-amine.

Molecular Properties

Compound Name(18E,21E)-N,N-dimethylheptacosa-18,21-dien-10-amine
PubChem CID87170077
Molecular FormulaC29H57N
Molecular Weight419.78 g/mol
Exact Mass419.45
IUPAC Name(18E,21E)-N,N-dimethylheptacosa-18,21-dien-10-amine
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(CCCCCCCCC)N(C)C
InChIInChI=1S/C29H57N/c1-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-29(30(3)4)27-25-23-21-12-10-8-6-2/h13-14,16-17,29H,5-12,15,18-28H2,1-4H3/b14-13+,17-16+
InChIKeyFFEFKDZFCYQVMR-VLDVYECUSA-N
XLogP9.87
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.78
LogP ≤ 59.87
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'}

Analyze (18E,21E)-N,N-dimethylheptacosa-18,21-dien-10-amine with MolForge

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Related Compounds

(25Z)-N,N-dimethylhentriaconta-22,25-dien-10-amine
CID 175715549
(12Z,15Z)-N,N-dimethylhenicosa-12,15-dien-4-amine
CID 56944147
N,N-dimethyltetracos-17-en-9-amine
CID 123150200
(Z)-N,N-dimethyltetratriacont-25-en-17-amine
CID 87229276
(Z,10R)-N,N-dimethylnonacos-17-en-10-amine
CID 126711357
N,N-dimethyldotriacont-24-en-10-amine
CID 175230423
(20Z,23Z)-N-ethyl-N-methylnonacosa-20,23-dien-10-amine
CID 56944347
(2S)-N,N-dimethyl-1-octadeca-9,12-dienoxydecan-2-amine
CID 123232356
(2S)-N,N-dimethyl-1-octadeca-9,12-dienoxydodecan-2-amine
CID 123185025
(6Z,9Z,28Z,31Z)-N-methyl-N-[(9Z,12Z)-octadeca-9,12-dienyl]heptatriaconta-6,9,28,31-tetraen-19-amine
CID 134205277
(10R)-N,N-dimethylheptacosan-10-amine
CID 134549801
N,N-dimethyltetracontan-19-amine
CID 45382230

Frequently Asked Questions

What is the IUPAC name of (18E,21E)-N,N-dimethylheptacosa-18,21-dien-10-amine?
The IUPAC name of (18E,21E)-N,N-dimethylheptacosa-18,21-dien-10-amine (CID 87170077) is (18E,21E)-N,N-dimethylheptacosa-18,21-dien-10-amine.
What is the SMILES notation for (18E,21E)-N,N-dimethylheptacosa-18,21-dien-10-amine?
The canonical SMILES for (18E,21E)-N,N-dimethylheptacosa-18,21-dien-10-amine is CCCCC/C=C/C/C=C/CCCCCCCC(CCCCCCCCC)N(C)C.
What is the InChIKey of (18E,21E)-N,N-dimethylheptacosa-18,21-dien-10-amine?
The InChIKey is FFEFKDZFCYQVMR-VLDVYECUSA-N. The full InChI is InChI=1S/C29H57N/c1-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-29(30(3)4)27-25-23-21-12-10-8-6-2/h13-14,16-17,29H,5-12,15,18-28H2,1-4H3/b14-13+,17-16+.
What are the key properties of (18E,21E)-N,N-dimethylheptacosa-18,21-dien-10-amine?
(18E,21E)-N,N-dimethylheptacosa-18,21-dien-10-amine has a molecular weight of 419.78 g/mol, XLogP of 9.87, 23 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (18E,21E)-N,N-dimethylheptacosa-18,21-dien-10-amine is sourced from PubChem (CID 87170077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).