(2Z,5E,7Z,10E)-N-[(5E)-7-[4-[(Z)-but-1-en-3-ynyl]-3-ethylcyclohexa-2,4-dien-1-yl]-5,6-dimethylhepta-1,5-dien-3-yl]-N-[(Z)-dec-8-enyl]dodeca-2,5,7,10-tetraen-6-amine

C43H63N — CID 170001985

IUPAC(2Z,5E,7Z,10E)-N-[(5E)-7-[4-[(Z)-but-1-en-3-ynyl]-3-ethylcyclohexa-2,4-dien-1-yl]-5,6-dimethylhepta-1,5-dien-3-yl]-N-[(Z)-dec-8-enyl]dodeca-2,5,7,10-tetraen-6-amine
SMILESC#C/C=C\C1=CCC(C/C(C)=C(\C)CC(C=C)N(CCCCCCC/C=C\C)C(/C=C\C/C=C/C)=C/C/C=C\C)C=C1CC
InChIInChI=1S/C43H63N/c1-9-15-19-21-22-23-24-27-33-44(43(29-25-17-11-3)30-26-20-16-10-2)42(14-6)35-38(8)37(7)34-39-31-32-41(28-18-12-4)40(13-5)36-39/h4,9-11,14-18,26,28-30,32,36,39,42H,6,13,19-25,27,31,33-35H2,1-3,5,7-8H3/b15-9-,16-10+,17-11-,28-18-,30-26-,38-37+,43-29+
InChIKeyBVTHOGKTMMAWDT-DIOADURYSA-N
MW593.98 g/mol
LogP12.72
Rot. Bonds22

About (2Z,5E,7Z,10E)-N-[(5E)-7-[4-[(Z)-but-1-en-3-ynyl]-3-ethylcyclohexa-2,4-dien-1-yl]-5,6-dimethylhepta-1,5-dien-3-yl]-N-[(Z)-dec-8-enyl]dodeca-2,5,7,10-tetraen-6-amine

(2Z,5E,7Z,10E)-N-[(5E)-7-[4-[(Z)-but-1-en-3-ynyl]-3-ethylcyclohexa-2,4-dien-1-yl]-5,6-dimethylhepta-1,5-dien-3-yl]-N-[(Z)-dec-8-enyl]dodeca-2,5,7,10-tetraen-6-amine (PubChem CID 170001985) has the molecular formula C43H63N and a molecular weight of 593.98 g/mol. Its IUPAC name is (2Z,5E,7Z,10E)-N-[(5E)-7-[4-[(Z)-but-1-en-3-ynyl]-3-ethylcyclohexa-2,4-dien-1-yl]-5,6-dimethylhepta-1,5-dien-3-yl]-N-[(Z)-dec-8-enyl]dodeca-2,5,7,10-tetraen-6-amine.

Molecular Properties

Compound Name(2Z,5E,7Z,10E)-N-[(5E)-7-[4-[(Z)-but-1-en-3-ynyl]-3-ethylcyclohexa-2,4-dien-1-yl]-5,6-dimethylhepta-1,5-dien-3-yl]-N-[(Z)-dec-8-enyl]dodeca-2,5,7,10-tetraen-6-amine
PubChem CID170001985
Molecular FormulaC43H63N
Molecular Weight593.98 g/mol
Exact Mass593.50
IUPAC Name(2Z,5E,7Z,10E)-N-[(5E)-7-[4-[(Z)-but-1-en-3-ynyl]-3-ethylcyclohexa-2,4-dien-1-yl]-5,6-dimethylhepta-1,5-dien-3-yl]-N-[(Z)-dec-8-enyl]dodeca-2,5,7,10-tetraen-6-amine
SMILESC#C/C=C\C1=CCC(C/C(C)=C(\C)CC(C=C)N(CCCCCCC/C=C\C)C(/C=C\C/C=C/C)=C/C/C=C\C)C=C1CC
InChIInChI=1S/C43H63N/c1-9-15-19-21-22-23-24-27-33-44(43(29-25-17-11-3)30-26-20-16-10-2)42(14-6)35-38(8)37(7)34-39-31-32-41(28-18-12-4)40(13-5)36-39/h4,9-11,14-18,26,28-30,32,36,39,42H,6,13,19-25,27,31,33-35H2,1-3,5,7-8H3/b15-9-,16-10+,17-11-,28-18-,30-26-,38-37+,43-29+
InChIKeyBVTHOGKTMMAWDT-DIOADURYSA-N
XLogP12.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.98
LogP ≤ 512.72
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2Z,5E,7Z,10E)-N-[(5E)-7-[4-[(Z)-but-1-en-3-ynyl]-3-ethylcyclohexa-2,4-dien-1-yl]-5,6-dimethylhepta-1,5-dien-3-yl]-N-[(Z)-dec-8-enyl]dodeca-2,5,7,10-tetraen-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,5E,7Z,10E)-N-[(5E)-7-[4-[(Z)-but-1-en-3-ynyl]-3-ethylcyclohexa-2,4-dien-1-yl]-5,6-dimethylhepta-1,5-dien-3-yl]-N-[(Z)-dec-8-enyl]dodeca-2,5,7,10-tetraen-6-amine?
The IUPAC name of (2Z,5E,7Z,10E)-N-[(5E)-7-[4-[(Z)-but-1-en-3-ynyl]-3-ethylcyclohexa-2,4-dien-1-yl]-5,6-dimethylhepta-1,5-dien-3-yl]-N-[(Z)-dec-8-enyl]dodeca-2,5,7,10-tetraen-6-amine (CID 170001985) is (2Z,5E,7Z,10E)-N-[(5E)-7-[4-[(Z)-but-1-en-3-ynyl]-3-ethylcyclohexa-2,4-dien-1-yl]-5,6-dimethylhepta-1,5-dien-3-yl]-N-[(Z)-dec-8-enyl]dodeca-2,5,7,10-tetraen-6-amine.
What is the SMILES notation for (2Z,5E,7Z,10E)-N-[(5E)-7-[4-[(Z)-but-1-en-3-ynyl]-3-ethylcyclohexa-2,4-dien-1-yl]-5,6-dimethylhepta-1,5-dien-3-yl]-N-[(Z)-dec-8-enyl]dodeca-2,5,7,10-tetraen-6-amine?
The canonical SMILES for (2Z,5E,7Z,10E)-N-[(5E)-7-[4-[(Z)-but-1-en-3-ynyl]-3-ethylcyclohexa-2,4-dien-1-yl]-5,6-dimethylhepta-1,5-dien-3-yl]-N-[(Z)-dec-8-enyl]dodeca-2,5,7,10-tetraen-6-amine is C#C/C=C\C1=CCC(C/C(C)=C(\C)CC(C=C)N(CCCCCCC/C=C\C)C(/C=C\C/C=C/C)=C/C/C=C\C)C=C1CC.
What is the InChIKey of (2Z,5E,7Z,10E)-N-[(5E)-7-[4-[(Z)-but-1-en-3-ynyl]-3-ethylcyclohexa-2,4-dien-1-yl]-5,6-dimethylhepta-1,5-dien-3-yl]-N-[(Z)-dec-8-enyl]dodeca-2,5,7,10-tetraen-6-amine?
The InChIKey is BVTHOGKTMMAWDT-DIOADURYSA-N. The full InChI is InChI=1S/C43H63N/c1-9-15-19-21-22-23-24-27-33-44(43(29-25-17-11-3)30-26-20-16-10-2)42(14-6)35-38(8)37(7)34-39-31-32-41(28-18-12-4)40(13-5)36-39/h4,9-11,14-18,26,28-30,32,36,39,42H,6,13,19-25,27,31,33-35H2,1-3,5,7-8H3/b15-9-,16-10+,17-11-,28-18-,30-26-,38-37+,43-29+.
What are the key properties of (2Z,5E,7Z,10E)-N-[(5E)-7-[4-[(Z)-but-1-en-3-ynyl]-3-ethylcyclohexa-2,4-dien-1-yl]-5,6-dimethylhepta-1,5-dien-3-yl]-N-[(Z)-dec-8-enyl]dodeca-2,5,7,10-tetraen-6-amine?
(2Z,5E,7Z,10E)-N-[(5E)-7-[4-[(Z)-but-1-en-3-ynyl]-3-ethylcyclohexa-2,4-dien-1-yl]-5,6-dimethylhepta-1,5-dien-3-yl]-N-[(Z)-dec-8-enyl]dodeca-2,5,7,10-tetraen-6-amine has a molecular weight of 593.98 g/mol, XLogP of 12.72, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E,7Z,10E)-N-[(5E)-7-[4-[(Z)-but-1-en-3-ynyl]-3-ethylcyclohexa-2,4-dien-1-yl]-5,6-dimethylhepta-1,5-dien-3-yl]-N-[(Z)-dec-8-enyl]dodeca-2,5,7,10-tetraen-6-amine is sourced from PubChem (CID 170001985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).