1-N'-[1-[(4Z,6Z)-3,8-dimethylcyclonona-4,6-dien-1-yl]but-3-enyl]-1-N-(2,2-dimethylhexan-3-yl)ethene-1,1-diamine

C25H44N2 — CID 143357455

IUPAC1-N'-[1-[(4Z,6Z)-3,8-dimethylcyclonona-4,6-dien-1-yl]but-3-enyl]-1-N-(2,2-dimethylhexan-3-yl)ethene-1,1-diamine
SMILESC=CCC(NC(=C)NC(CCC)C(C)(C)C)C1CC(C)/C=C\C=C/C(C)C1
InChIInChI=1S/C25H44N2/c1-9-13-23(22-17-19(3)15-11-12-16-20(4)18-22)26-21(5)27-24(14-10-2)25(6,7)8/h9,11-12,15-16,19-20,22-24,26-27H,1,5,10,13-14,17-18H2,2-4,6-8H3/b15-11-,16-12-
InChIKeyNIFYYXGIUQLBEY-NFLUSIDLSA-N
MW372.64 g/mol
LogP6.59
Rot. Bonds9

About 1-N'-[1-[(4Z,6Z)-3,8-dimethylcyclonona-4,6-dien-1-yl]but-3-enyl]-1-N-(2,2-dimethylhexan-3-yl)ethene-1,1-diamine

1-N'-[1-[(4Z,6Z)-3,8-dimethylcyclonona-4,6-dien-1-yl]but-3-enyl]-1-N-(2,2-dimethylhexan-3-yl)ethene-1,1-diamine (PubChem CID 143357455) has the molecular formula C25H44N2 and a molecular weight of 372.64 g/mol. Its IUPAC name is 1-N'-[1-[(4Z,6Z)-3,8-dimethylcyclonona-4,6-dien-1-yl]but-3-enyl]-1-N-(2,2-dimethylhexan-3-yl)ethene-1,1-diamine.

Molecular Properties

Compound Name1-N'-[1-[(4Z,6Z)-3,8-dimethylcyclonona-4,6-dien-1-yl]but-3-enyl]-1-N-(2,2-dimethylhexan-3-yl)ethene-1,1-diamine
PubChem CID143357455
Molecular FormulaC25H44N2
Molecular Weight372.64 g/mol
Exact Mass372.35
IUPAC Name1-N'-[1-[(4Z,6Z)-3,8-dimethylcyclonona-4,6-dien-1-yl]but-3-enyl]-1-N-(2,2-dimethylhexan-3-yl)ethene-1,1-diamine
SMILESC=CCC(NC(=C)NC(CCC)C(C)(C)C)C1CC(C)/C=C\C=C/C(C)C1
InChIInChI=1S/C25H44N2/c1-9-13-23(22-17-19(3)15-11-12-16-20(4)18-22)26-21(5)27-24(14-10-2)25(6,7)8/h9,11-12,15-16,19-20,22-24,26-27H,1,5,10,13-14,17-18H2,2-4,6-8H3/b15-11-,16-12-
InChIKeyNIFYYXGIUQLBEY-NFLUSIDLSA-N
XLogP6.59
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.64
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-N'-[1-[(4Z,6Z)-3,8-dimethylcyclonona-4,6-dien-1-yl]but-3-enyl]-1-N-(2,2-dimethylhexan-3-yl)ethene-1,1-diamine with MolForge

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Related Compounds

N"-[5-ethylidene-6-methyl-11-(3,3,4-trimethylcycloocta-1,5,7-trien-1-yl)dodeca-6,8-dien-2-yl]-N'-methylmethanetriamine
CID 91169767
(3E)-N-methyl-5-[2-[3-methyl-3-(methylaminomethyl)-6-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl]ethyl]nona-3,8-dien-4-amine
CID 134546945
(E)-1-N,5,5-trimethyl-6-N-(methylaminomethyl)-2-[(2Z)-penta-2,4-dienyl]oct-1-ene-1,6-diamine
CID 146292359
(7Z)-3-but-1-en-2-yl-6-(2,4-dimethylpenta-1,3-dien-3-yl)-2-methylidene-4-prop-1-en-2-yl-4,5,6,9-tetrahydro-1H-1,3-diazonine
CID 156071736
1-cyclohepta-2,4-dien-1-yl-N'-[(2S)-2-ethyl-2-methylcyclohexyl]-N-methylmethanediamine
CID 163824197
5-N-[1-[[(Z,7S)-2,2-dimethyl-4,8-dimethylidenehexadec-13-en-7-yl]amino]ethenyl]-8,8-dimethyl-6-methylidenenonane-1,5-diamine;ethane
CID 176994715
1-N-[1-[(2Z,5Z)-9-bicyclo[5.3.1]undeca-1(11),2,5-trienyl]ethyl]-1-N'-(2,6-dimethylhept-6-en-3-yl)ethene-1,1-diamine
CID 143352157
5-N-[1-[(2-but-3-enyl-4-methylhex-5-enyl)amino]ethenyl]-2-N-tert-butyl-6,6-dimethylhept-1-ene-2,5-diamine
CID 143352791
1-N'-[1-(8-bicyclo[4.3.1]deca-1(10),2,4,6(10)-tetraenyl)-2-methylprop-2-enyl]-1-N-(3-methylbutan-2-yl)ethene-1,1-diamine
CID 143356882
1-N'-[(Z)-3-but-3-enyl-5-methylideneoct-6-en-2-yl]-1-N-(2-methylpropyl)ethene-1,1-diamine
CID 143359127
1-N-[(Z)-3-but-3-enyl-5-methyloct-6-en-2-yl]-1-N'-oct-7-en-3-ylethene-1,1-diamine
CID 143362035
N'-[2-methyl-4-[(1E)-3-(methylamino)buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-N-propan-2-yl-N'-(3,5,5-trimethylhexyl)methanediamine
CID 143424488

Frequently Asked Questions

What is the IUPAC name of 1-N'-[1-[(4Z,6Z)-3,8-dimethylcyclonona-4,6-dien-1-yl]but-3-enyl]-1-N-(2,2-dimethylhexan-3-yl)ethene-1,1-diamine?
The IUPAC name of 1-N'-[1-[(4Z,6Z)-3,8-dimethylcyclonona-4,6-dien-1-yl]but-3-enyl]-1-N-(2,2-dimethylhexan-3-yl)ethene-1,1-diamine (CID 143357455) is 1-N'-[1-[(4Z,6Z)-3,8-dimethylcyclonona-4,6-dien-1-yl]but-3-enyl]-1-N-(2,2-dimethylhexan-3-yl)ethene-1,1-diamine.
What is the SMILES notation for 1-N'-[1-[(4Z,6Z)-3,8-dimethylcyclonona-4,6-dien-1-yl]but-3-enyl]-1-N-(2,2-dimethylhexan-3-yl)ethene-1,1-diamine?
The canonical SMILES for 1-N'-[1-[(4Z,6Z)-3,8-dimethylcyclonona-4,6-dien-1-yl]but-3-enyl]-1-N-(2,2-dimethylhexan-3-yl)ethene-1,1-diamine is C=CCC(NC(=C)NC(CCC)C(C)(C)C)C1CC(C)/C=C\C=C/C(C)C1.
What is the InChIKey of 1-N'-[1-[(4Z,6Z)-3,8-dimethylcyclonona-4,6-dien-1-yl]but-3-enyl]-1-N-(2,2-dimethylhexan-3-yl)ethene-1,1-diamine?
The InChIKey is NIFYYXGIUQLBEY-NFLUSIDLSA-N. The full InChI is InChI=1S/C25H44N2/c1-9-13-23(22-17-19(3)15-11-12-16-20(4)18-22)26-21(5)27-24(14-10-2)25(6,7)8/h9,11-12,15-16,19-20,22-24,26-27H,1,5,10,13-14,17-18H2,2-4,6-8H3/b15-11-,16-12-.
What are the key properties of 1-N'-[1-[(4Z,6Z)-3,8-dimethylcyclonona-4,6-dien-1-yl]but-3-enyl]-1-N-(2,2-dimethylhexan-3-yl)ethene-1,1-diamine?
1-N'-[1-[(4Z,6Z)-3,8-dimethylcyclonona-4,6-dien-1-yl]but-3-enyl]-1-N-(2,2-dimethylhexan-3-yl)ethene-1,1-diamine has a molecular weight of 372.64 g/mol, XLogP of 6.59, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[1-[(4Z,6Z)-3,8-dimethylcyclonona-4,6-dien-1-yl]but-3-enyl]-1-N-(2,2-dimethylhexan-3-yl)ethene-1,1-diamine is sourced from PubChem (CID 143357455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).