(Z)-N-ethyl-4-[(8Z,11Z)-heptadeca-8,11-dienyl]-N-methyltricos-14-en-17-yn-1-amine

C43H79N — CID 138714893

IUPAC(Z)-N-ethyl-4-[(8Z,11Z)-heptadeca-8,11-dienyl]-N-methyltricos-14-en-17-yn-1-amine
SMILESCCCCCC#CC/C=C\CCCCCCCCCC(CCCCCCC/C=C\C/C=C\CCCCC)CCCN(C)CC
InChIInChI=1S/C43H79N/c1-5-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-40-43(41-38-42-44(4)7-3)39-36-34-32-30-28-26-24-21-19-17-15-13-11-9-6-2/h15,17,20-22,24,43H,5-13,18-19,23,25-42H2,1-4H3/b17-15-,22-20-,24-21-
InChIKeyKNMAXSNEIXTVMH-FPIVKKIXSA-N
MW610.11 g/mol
LogP14.19
Rot. Bonds33

About (Z)-N-ethyl-4-[(8Z,11Z)-heptadeca-8,11-dienyl]-N-methyltricos-14-en-17-yn-1-amine

(Z)-N-ethyl-4-[(8Z,11Z)-heptadeca-8,11-dienyl]-N-methyltricos-14-en-17-yn-1-amine (PubChem CID 138714893) has the molecular formula C43H79N and a molecular weight of 610.11 g/mol. Its IUPAC name is (Z)-N-ethyl-4-[(8Z,11Z)-heptadeca-8,11-dienyl]-N-methyltricos-14-en-17-yn-1-amine.

Molecular Properties

Compound Name(Z)-N-ethyl-4-[(8Z,11Z)-heptadeca-8,11-dienyl]-N-methyltricos-14-en-17-yn-1-amine
PubChem CID138714893
Molecular FormulaC43H79N
Molecular Weight610.11 g/mol
Exact Mass609.62
IUPAC Name(Z)-N-ethyl-4-[(8Z,11Z)-heptadeca-8,11-dienyl]-N-methyltricos-14-en-17-yn-1-amine
SMILESCCCCCC#CC/C=C\CCCCCCCCCC(CCCCCCC/C=C\C/C=C\CCCCC)CCCN(C)CC
InChIInChI=1S/C43H79N/c1-5-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-40-43(41-38-42-44(4)7-3)39-36-34-32-30-28-26-24-21-19-17-15-13-11-9-6-2/h15,17,20-22,24,43H,5-13,18-19,23,25-42H2,1-4H3/b17-15-,22-20-,24-21-
InChIKeyKNMAXSNEIXTVMH-FPIVKKIXSA-N
XLogP14.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.11
LogP ≤ 514.19
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': 'triple_bond', 'substructure': 'N/A'}

Analyze (Z)-N-ethyl-4-[(8Z,11Z)-heptadeca-8,11-dienyl]-N-methyltricos-14-en-17-yn-1-amine with MolForge

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Related Compounds

(15Z,18Z)-N,N-dimethyl-6-octadeca-9,12-dienyltetracosa-15,18-dien-1-amine
CID 171447799
(Z)-pentadec-6-en-9-yne
CID 10703505
19-propyltritriaconta-6,9,24-triene
CID 54372361
N,N,N'-trimethyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine
CID 76686112
(2S)-N,N-dimethyl-2-nonylhenicosa-12,15-dien-1-amine
CID 175125330
(20Z,23Z)-10-[2-(dimethylamino)ethyl]nonacosa-20,23-dienal
CID 146462803
(20Z,23Z)-N-ethyl-N-methylnonacosa-20,23-dien-10-amine
CID 56944347
[(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl] N-[3-[ethyl(methyl)amino]propyl]-N-methylcarbamate
CID 54674626
(18E,21E)-N,N-dimethylheptacosa-18,21-dien-10-amine
CID 87170077
(25Z)-N,N-dimethylhentriaconta-22,25-dien-10-amine
CID 175715549
(13Z,16E)-3-(9,10-dimethyl-6-methylideneundecyl)-N-ethyl-N-methylhenicosa-13,16-dien-1-amine
CID 170072291
(6Z,9Z,28Z,31Z)-N-methyl-N-[(9Z,12Z)-octadeca-9,12-dienyl]heptatriaconta-6,9,28,31-tetraen-19-amine
CID 134205277

Frequently Asked Questions

What is the IUPAC name of (Z)-N-ethyl-4-[(8Z,11Z)-heptadeca-8,11-dienyl]-N-methyltricos-14-en-17-yn-1-amine?
The IUPAC name of (Z)-N-ethyl-4-[(8Z,11Z)-heptadeca-8,11-dienyl]-N-methyltricos-14-en-17-yn-1-amine (CID 138714893) is (Z)-N-ethyl-4-[(8Z,11Z)-heptadeca-8,11-dienyl]-N-methyltricos-14-en-17-yn-1-amine.
What is the SMILES notation for (Z)-N-ethyl-4-[(8Z,11Z)-heptadeca-8,11-dienyl]-N-methyltricos-14-en-17-yn-1-amine?
The canonical SMILES for (Z)-N-ethyl-4-[(8Z,11Z)-heptadeca-8,11-dienyl]-N-methyltricos-14-en-17-yn-1-amine is CCCCCC#CC/C=C\CCCCCCCCCC(CCCCCCC/C=C\C/C=C\CCCCC)CCCN(C)CC.
What is the InChIKey of (Z)-N-ethyl-4-[(8Z,11Z)-heptadeca-8,11-dienyl]-N-methyltricos-14-en-17-yn-1-amine?
The InChIKey is KNMAXSNEIXTVMH-FPIVKKIXSA-N. The full InChI is InChI=1S/C43H79N/c1-5-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-40-43(41-38-42-44(4)7-3)39-36-34-32-30-28-26-24-21-19-17-15-13-11-9-6-2/h15,17,20-22,24,43H,5-13,18-19,23,25-42H2,1-4H3/b17-15-,22-20-,24-21-.
What are the key properties of (Z)-N-ethyl-4-[(8Z,11Z)-heptadeca-8,11-dienyl]-N-methyltricos-14-en-17-yn-1-amine?
(Z)-N-ethyl-4-[(8Z,11Z)-heptadeca-8,11-dienyl]-N-methyltricos-14-en-17-yn-1-amine has a molecular weight of 610.11 g/mol, XLogP of 14.19, 33 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-ethyl-4-[(8Z,11Z)-heptadeca-8,11-dienyl]-N-methyltricos-14-en-17-yn-1-amine is sourced from PubChem (CID 138714893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).