2-N-[(3Z,5E)-4,5-dimethyl-2-prop-1-enylidenehepta-3,5-dienyl]-7-N,6,6-trimethyl-5-methylidene-3-prop-2-enyliminonon-1-ene-2,7-diamine

C28H45N3 — CID 143346740

IUPAC2-N-[(3Z,5E)-4,5-dimethyl-2-prop-1-enylidenehepta-3,5-dienyl]-7-N,6,6-trimethyl-5-methylidene-3-prop-2-enyliminonon-1-ene-2,7-diamine
SMILESC=CC/N=C(/CC(=C)C(C)(C)C(CC)NC)C(=C)NCC(=C=CC)/C=C(C)\C(C)=C\C
InChIInChI=1S/C28H45N3/c1-12-16-25(18-22(6)21(5)14-3)20-31-24(8)26(30-17-13-2)19-23(7)28(9,10)27(15-4)29-11/h12-14,18,27,29,31H,2,7-8,15,17,19-20H2,1,3-6,9-11H3/b21-14+,22-18-,30-26-
InChIKeyIXDKOSKWCHIEEU-GADJEGMASA-N
MW423.69 g/mol
LogP6.70
Rot. Bonds14

About 2-N-[(3Z,5E)-4,5-dimethyl-2-prop-1-enylidenehepta-3,5-dienyl]-7-N,6,6-trimethyl-5-methylidene-3-prop-2-enyliminonon-1-ene-2,7-diamine

2-N-[(3Z,5E)-4,5-dimethyl-2-prop-1-enylidenehepta-3,5-dienyl]-7-N,6,6-trimethyl-5-methylidene-3-prop-2-enyliminonon-1-ene-2,7-diamine (PubChem CID 143346740) has the molecular formula C28H45N3 and a molecular weight of 423.69 g/mol. Its IUPAC name is 2-N-[(3Z,5E)-4,5-dimethyl-2-prop-1-enylidenehepta-3,5-dienyl]-7-N,6,6-trimethyl-5-methylidene-3-prop-2-enyliminonon-1-ene-2,7-diamine.

Molecular Properties

Compound Name2-N-[(3Z,5E)-4,5-dimethyl-2-prop-1-enylidenehepta-3,5-dienyl]-7-N,6,6-trimethyl-5-methylidene-3-prop-2-enyliminonon-1-ene-2,7-diamine
PubChem CID143346740
Molecular FormulaC28H45N3
Molecular Weight423.69 g/mol
Exact Mass423.36
IUPAC Name2-N-[(3Z,5E)-4,5-dimethyl-2-prop-1-enylidenehepta-3,5-dienyl]-7-N,6,6-trimethyl-5-methylidene-3-prop-2-enyliminonon-1-ene-2,7-diamine
SMILESC=CC/N=C(/CC(=C)C(C)(C)C(CC)NC)C(=C)NCC(=C=CC)/C=C(C)\C(C)=C\C
InChIInChI=1S/C28H45N3/c1-12-16-25(18-22(6)21(5)14-3)20-31-24(8)26(30-17-13-2)19-23(7)28(9,10)27(15-4)29-11/h12-14,18,27,29,31H,2,7-8,15,17,19-20H2,1,3-6,9-11H3/b21-14+,22-18-,30-26-
InChIKeyIXDKOSKWCHIEEU-GADJEGMASA-N
XLogP6.70
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.69
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-N-[(3Z,5E)-4,5-dimethyl-2-prop-1-enylidenehepta-3,5-dienyl]-7-N,6,6-trimethyl-5-methylidene-3-prop-2-enyliminonon-1-ene-2,7-diamine with MolForge

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Related Compounds

2-butyl-3-ethenyl-4-[1-[[(3Z,5Z)-7-ethenylimino-2-fluoro-6-methylnona-3,5-dien-5-yl]amino]ethenyl]-2-ethyl-5-methyl-1-propylcyclopent-3-en-1-amine
CID 130242888
(7Z)-N-[2-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2-methylpropyl]-5,6-bis(methylimino)nona-1,7-dien-2-amine
CID 139323986
1-cyclohexa-2,4-dien-1-yl-4-(3,3-dimethyl-2-methylidenepentyl)imino-3-fluoro-N-methylpentan-1-amine
CID 154993301
2-methylidene-4,6-bis[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-5,6-dihydro-1H-pyrimidine
CID 24742560
4-Ethyl-2-[(4-ethyl-1,2-dihydroazet-2-yl)-bis(4-ethyl-2,3-dihydroazet-2-yl)methyl]-2,3-dihydroazete
CID 58915532
N-butyl-4-(2-pentyliminopropylidene)dec-2-en-2-amine
CID 59120187
(2R)-3-[(Z)-2-aminoprop-1-enyl]imino-N-[1-[2-[(2E,4Z,7Z)-6-methylidenenona-2,4,7-trien-2-yl]cyclopropyl]ethenyl]pent-4-en-2-amine
CID 88998058
4-[N-(5,5-diethylheptan-2-yl)-C-methylcarbonimidoyl]cyclohexa-1,5-dien-1-amine
CID 89074096
(2Z,4Z)-5-cyclohex-2-en-1-yl-1-N-[5-(3,4-dihydro-2H-pyrrol-5-yl)cyclohexa-1,5-dien-1-yl]hepta-2,4-diene-1,4-diamine
CID 89531193
4-[(1E,3Z)-hexa-1,3,5-trienyl]-7-[(3Z)-hexa-1,3,5-trien-2-yl]-2,9-dimethyl-1,6a,10a,10b-tetrahydro-1,10-phenanthroline
CID 90231033
N'-[4-[(6-cyclohexa-1,5-dien-1-ylimino-4-imino-3-methylcyclohex-2-en-1-ylidene)amino]-6-methylcyclohexa-2,4-dien-1-yl]hexane-1,6-diamine
CID 123314455
N-[2-[(5Z)-6-ethyl-5-prop-2-enylidene-4H-pyridin-3-yl]-2-imino-1-(3-methylcycloheptyl)ethyl]-2-methylhex-4-en-1-amine
CID 123967000

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3Z,5E)-4,5-dimethyl-2-prop-1-enylidenehepta-3,5-dienyl]-7-N,6,6-trimethyl-5-methylidene-3-prop-2-enyliminonon-1-ene-2,7-diamine?
The IUPAC name of 2-N-[(3Z,5E)-4,5-dimethyl-2-prop-1-enylidenehepta-3,5-dienyl]-7-N,6,6-trimethyl-5-methylidene-3-prop-2-enyliminonon-1-ene-2,7-diamine (CID 143346740) is 2-N-[(3Z,5E)-4,5-dimethyl-2-prop-1-enylidenehepta-3,5-dienyl]-7-N,6,6-trimethyl-5-methylidene-3-prop-2-enyliminonon-1-ene-2,7-diamine.
What is the SMILES notation for 2-N-[(3Z,5E)-4,5-dimethyl-2-prop-1-enylidenehepta-3,5-dienyl]-7-N,6,6-trimethyl-5-methylidene-3-prop-2-enyliminonon-1-ene-2,7-diamine?
The canonical SMILES for 2-N-[(3Z,5E)-4,5-dimethyl-2-prop-1-enylidenehepta-3,5-dienyl]-7-N,6,6-trimethyl-5-methylidene-3-prop-2-enyliminonon-1-ene-2,7-diamine is C=CC/N=C(/CC(=C)C(C)(C)C(CC)NC)C(=C)NCC(=C=CC)/C=C(C)\C(C)=C\C.
What is the InChIKey of 2-N-[(3Z,5E)-4,5-dimethyl-2-prop-1-enylidenehepta-3,5-dienyl]-7-N,6,6-trimethyl-5-methylidene-3-prop-2-enyliminonon-1-ene-2,7-diamine?
The InChIKey is IXDKOSKWCHIEEU-GADJEGMASA-N. The full InChI is InChI=1S/C28H45N3/c1-12-16-25(18-22(6)21(5)14-3)20-31-24(8)26(30-17-13-2)19-23(7)28(9,10)27(15-4)29-11/h12-14,18,27,29,31H,2,7-8,15,17,19-20H2,1,3-6,9-11H3/b21-14+,22-18-,30-26-.
What are the key properties of 2-N-[(3Z,5E)-4,5-dimethyl-2-prop-1-enylidenehepta-3,5-dienyl]-7-N,6,6-trimethyl-5-methylidene-3-prop-2-enyliminonon-1-ene-2,7-diamine?
2-N-[(3Z,5E)-4,5-dimethyl-2-prop-1-enylidenehepta-3,5-dienyl]-7-N,6,6-trimethyl-5-methylidene-3-prop-2-enyliminonon-1-ene-2,7-diamine has a molecular weight of 423.69 g/mol, XLogP of 6.70, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3Z,5E)-4,5-dimethyl-2-prop-1-enylidenehepta-3,5-dienyl]-7-N,6,6-trimethyl-5-methylidene-3-prop-2-enyliminonon-1-ene-2,7-diamine is sourced from PubChem (CID 143346740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).