(E,9Z)-10-(cyclohepta-1,3,5-trien-1-ylmethylideneamino)-9-ethylidene-7-prop-1-enyltridec-10-en-1-amine;ethane

C28H46N2 — CID 142402425

IUPAC(E,9Z)-10-(cyclohepta-1,3,5-trien-1-ylmethylideneamino)-9-ethylidene-7-prop-1-enyltridec-10-en-1-amine;ethane
SMILESCC.CC=CC(CCCCCCN)CC(=C/C)/C(=C\CC)/N=C/C1=CC=CC=CC1
InChIInChI=1S/C26H40N2.C2H6/c1-4-15-23(17-11-9-10-14-20-27)21-25(6-3)26(16-5-2)28-22-24-18-12-7-8-13-19-24;1-2/h4,6-8,12-13,15-16,18,22-23H,5,9-11,14,17,19-21,27H2,1-3H3;1-2H3/b15-4?,25-6-,26-16+,28-22+;
InChIKeyWVSMVVUJJOHQIB-WWAVRDLNSA-N
MW410.69 g/mol
LogP8.26
Rot. Bonds13

About (E,9Z)-10-(cyclohepta-1,3,5-trien-1-ylmethylideneamino)-9-ethylidene-7-prop-1-enyltridec-10-en-1-amine;ethane

(E,9Z)-10-(cyclohepta-1,3,5-trien-1-ylmethylideneamino)-9-ethylidene-7-prop-1-enyltridec-10-en-1-amine;ethane (PubChem CID 142402425) has the molecular formula C28H46N2 and a molecular weight of 410.69 g/mol. Its IUPAC name is (E,9Z)-10-(cyclohepta-1,3,5-trien-1-ylmethylideneamino)-9-ethylidene-7-prop-1-enyltridec-10-en-1-amine;ethane.

Molecular Properties

Compound Name(E,9Z)-10-(cyclohepta-1,3,5-trien-1-ylmethylideneamino)-9-ethylidene-7-prop-1-enyltridec-10-en-1-amine;ethane
PubChem CID142402425
Molecular FormulaC28H46N2
Molecular Weight410.69 g/mol
Exact Mass410.37
IUPAC Name(E,9Z)-10-(cyclohepta-1,3,5-trien-1-ylmethylideneamino)-9-ethylidene-7-prop-1-enyltridec-10-en-1-amine;ethane
SMILESCC.CC=CC(CCCCCCN)CC(=C/C)/C(=C\CC)/N=C/C1=CC=CC=CC1
InChIInChI=1S/C26H40N2.C2H6/c1-4-15-23(17-11-9-10-14-20-27)21-25(6-3)26(16-5-2)28-22-24-18-12-7-8-13-19-24;1-2/h4,6-8,12-13,15-16,18,22-23H,5,9-11,14,17,19-21,27H2,1-3H3;1-2H3/b15-4?,25-6-,26-16+,28-22+;
InChIKeyWVSMVVUJJOHQIB-WWAVRDLNSA-N
XLogP8.26
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.69
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[1-(3,4-Dihydrobenzo[7]annulen-1-yl)prop-1-enylimino]-3-methylbut-3-enyl]cyclohexan-1-amine
CID 91188452
3,6,6-trimethyl-3-nonan-5-yl-4H-cyclohepta[b]pyridine
CID 123857363
2-[(2Z,3Z)-3-ethyl-2-ethylidene-5-methylhexa-3,5-dienyl]-5-(ethylideneamino)-4,6-dimethylcyclohexa-2,4-dien-1-amine
CID 138646565
3-[[6-[(2R)-2-(cyclohexen-1-yl)butyl]-1-azacyclohepta-1,3,4-trien-3-yl]methyl]-4,5-dihydro-3H-indole
CID 143056595
ethane;(5E)-6-[(4Z)-3-heptan-3-yl-5-methylidene-4-[(Z)-2-methylpent-2-enylidene]-1H-pyrrol-2-yl]-N-methylhexa-2,5-dien-1-imine
CID 143111725
3-[[(2E)-2,8-dimethylundeca-2,10-dienylidene]amino]-N-ethylprop-1-en-2-amine;methanamine
CID 143345133
(6E)-6-[(Z)-but-2-enylidene]-5-methylidene-N-prop-1-en-2-ylcyclohexa-1,3-dien-1-amine;1-[(Z)-[(E)-3,8-dimethyldec-2-enylidene]amino]ethenamine;propane
CID 143604514
ethane;N-[(5Z,6Z,8Z)-3-methylidene-5-[4-methyl-3-(methyliminomethyl)pent-3-en-2-ylidene]deca-1,6,8-trien-2-yl]-1-prop-2-enylcyclohexan-1-amine
CID 143721949
4-Methyl-2-undecan-6-ylazepin-4-amine
CID 145566945
3,3-Dimethyl-4,5,6,7-tetrahydro-1-benzazepin-5-amine
CID 151233475
(2Z,4E,6E,8Z)-6-butan-2-yl-2,4,5-trimethyl-9-N-methylidenetetradeca-2,4,6,8-tetraene-1,9-diimine
CID 155315991
(2Z,4Z)-4-[N-methyl-C-[(5-methylcyclohepten-1-yl)methyl]carbonimidoyl]-N-prop-2-enylhexa-2,4-dien-3-amine
CID 156185656

Frequently Asked Questions

What is the IUPAC name of (E,9Z)-10-(cyclohepta-1,3,5-trien-1-ylmethylideneamino)-9-ethylidene-7-prop-1-enyltridec-10-en-1-amine;ethane?
The IUPAC name of (E,9Z)-10-(cyclohepta-1,3,5-trien-1-ylmethylideneamino)-9-ethylidene-7-prop-1-enyltridec-10-en-1-amine;ethane (CID 142402425) is (E,9Z)-10-(cyclohepta-1,3,5-trien-1-ylmethylideneamino)-9-ethylidene-7-prop-1-enyltridec-10-en-1-amine;ethane.
What is the SMILES notation for (E,9Z)-10-(cyclohepta-1,3,5-trien-1-ylmethylideneamino)-9-ethylidene-7-prop-1-enyltridec-10-en-1-amine;ethane?
The canonical SMILES for (E,9Z)-10-(cyclohepta-1,3,5-trien-1-ylmethylideneamino)-9-ethylidene-7-prop-1-enyltridec-10-en-1-amine;ethane is CC.CC=CC(CCCCCCN)CC(=C/C)/C(=C\CC)/N=C/C1=CC=CC=CC1.
What is the InChIKey of (E,9Z)-10-(cyclohepta-1,3,5-trien-1-ylmethylideneamino)-9-ethylidene-7-prop-1-enyltridec-10-en-1-amine;ethane?
The InChIKey is WVSMVVUJJOHQIB-WWAVRDLNSA-N. The full InChI is InChI=1S/C26H40N2.C2H6/c1-4-15-23(17-11-9-10-14-20-27)21-25(6-3)26(16-5-2)28-22-24-18-12-7-8-13-19-24;1-2/h4,6-8,12-13,15-16,18,22-23H,5,9-11,14,17,19-21,27H2,1-3H3;1-2H3/b15-4?,25-6-,26-16+,28-22+;.
What are the key properties of (E,9Z)-10-(cyclohepta-1,3,5-trien-1-ylmethylideneamino)-9-ethylidene-7-prop-1-enyltridec-10-en-1-amine;ethane?
(E,9Z)-10-(cyclohepta-1,3,5-trien-1-ylmethylideneamino)-9-ethylidene-7-prop-1-enyltridec-10-en-1-amine;ethane has a molecular weight of 410.69 g/mol, XLogP of 8.26, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,9Z)-10-(cyclohepta-1,3,5-trien-1-ylmethylideneamino)-9-ethylidene-7-prop-1-enyltridec-10-en-1-amine;ethane is sourced from PubChem (CID 142402425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).