(3E)-N,N-diethyl-3-methylpenta-1,3-dien-2-amine;ethane;2-[(3Z)-hexa-3,5-dien-3-yl]-1-methylcyclohexa-1,3-diene;4-methylheptane;N-methylmethanimine

C35H66N2 — CID 143393889

IUPAC(3E)-N,N-diethyl-3-methylpenta-1,3-dien-2-amine;ethane;2-[(3Z)-hexa-3,5-dien-3-yl]-1-methylcyclohexa-1,3-diene;4-methylheptane;N-methylmethanimine
SMILESC=C(/C(C)=C/C)N(CC)CC.C=C/C=C(/CC)C1=C(C)CCC=C1.C=NC.CC.CCCC(C)CCC
InChIInChI=1S/C13H18.C10H19N.C8H18.C2H5N.C2H6/c1-4-8-12(5-2)13-10-7-6-9-11(13)3;1-6-9(4)10(5)11(7-2)8-3;1-4-6-8(3)7-5-2;1-3-2;1-2/h4,7-8,10H,1,5-6,9H2,2-3H3;6H,5,7-8H2,1-4H3;8H,4-7H2,1-3H3;1H2,2H3;1-2H3/b12-8-;9-6+;;;
InChIKeyLCFFDGWVHCDOSY-AQYDNYJJSA-N
MW514.93 g/mol
LogP11.55
Rot. Bonds11

About (3E)-N,N-diethyl-3-methylpenta-1,3-dien-2-amine;ethane;2-[(3Z)-hexa-3,5-dien-3-yl]-1-methylcyclohexa-1,3-diene;4-methylheptane;N-methylmethanimine

(3E)-N,N-diethyl-3-methylpenta-1,3-dien-2-amine;ethane;2-[(3Z)-hexa-3,5-dien-3-yl]-1-methylcyclohexa-1,3-diene;4-methylheptane;N-methylmethanimine (PubChem CID 143393889) has the molecular formula C35H66N2 and a molecular weight of 514.93 g/mol. Its IUPAC name is (3E)-N,N-diethyl-3-methylpenta-1,3-dien-2-amine;ethane;2-[(3Z)-hexa-3,5-dien-3-yl]-1-methylcyclohexa-1,3-diene;4-methylheptane;N-methylmethanimine.

Molecular Properties

Compound Name(3E)-N,N-diethyl-3-methylpenta-1,3-dien-2-amine;ethane;2-[(3Z)-hexa-3,5-dien-3-yl]-1-methylcyclohexa-1,3-diene;4-methylheptane;N-methylmethanimine
PubChem CID143393889
Molecular FormulaC35H66N2
Molecular Weight514.93 g/mol
Exact Mass514.52
IUPAC Name(3E)-N,N-diethyl-3-methylpenta-1,3-dien-2-amine;ethane;2-[(3Z)-hexa-3,5-dien-3-yl]-1-methylcyclohexa-1,3-diene;4-methylheptane;N-methylmethanimine
SMILESC=C(/C(C)=C/C)N(CC)CC.C=C/C=C(/CC)C1=C(C)CCC=C1.C=NC.CC.CCCC(C)CCC
InChIInChI=1S/C13H18.C10H19N.C8H18.C2H5N.C2H6/c1-4-8-12(5-2)13-10-7-6-9-11(13)3;1-6-9(4)10(5)11(7-2)8-3;1-4-6-8(3)7-5-2;1-3-2;1-2/h4,7-8,10H,1,5-6,9H2,2-3H3;6H,5,7-8H2,1-4H3;8H,4-7H2,1-3H3;1H2,2H3;1-2H3/b12-8-;9-6+;;;
InChIKeyLCFFDGWVHCDOSY-AQYDNYJJSA-N
XLogP11.55
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.93
LogP ≤ 511.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4E,6Z)-N,3-diethyl-1-fluoro-9-methyl-4-(methylideneamino)-N-propyldeca-4,6,9-trien-5-amine
CID 146290182
6,7-dimethyl-N-(4-methylhept-5-en-3-yl)-N-(2-methylhex-4-en-3-yl)-1-(methylideneamino)deca-1,7-dien-2-amine
CID 123570591
2-Buta-2,3-dienylidene-4-butan-2-yl-6-methyl-3-pentylidene-1-(2,3,7-trimethylocta-3,5,7-trienyl)pyridine
CID 123625130
But-1-enyl-[4-ethyl-5-(5-methylcyclohexa-1,3-dien-1-yl)-3-[1-(methylideneamino)ethylidene]hexa-1,5-dienyl]-methylideneazanium
CID 123817648
Ethyl-[3-ethyl-2-methyl-4-[[1-(4-methyl-3,6-dipropyldodeca-1,4-dienyl)-5-methylidene-2-pentan-3-yl-4-pentan-2-ylidenepyrrol-3-yl]methyl]hept-3-enyl]-methylideneazanium
CID 123992854
4-[(1Z,3Z)-1-[[(Z)-but-2-enylidene]amino]penta-1,3-dien-2-yl]-N-[(E)-hex-3-en-3-yl]-N-[(E)-pent-1-enyl]cyclohexa-1,5-dien-1-amine
CID 124112768
(3Z,5Z)-1-methyl-2,7-dimethylidene-11-prop-1-en-2-yl-11,11a-dihydro-1-benzazonine
CID 129190239
N-(3-butyl-5-ethenyl-1-pent-4-enyl-3,6-dihydro-2H-pyridin-4-yl)methanimine
CID 130183184
(3E,4Z)-N-butyl-3-ethylidene-6-methylidene-N,8-dipropylundeca-1,4,10-trien-2-amine
CID 130412521
(2Z)-4-[(4Z)-2,8-dimethyl-6-propylnona-2,4-dien-3-yl]-1-ethyl-2-(2-methylbutylidene)pyridine
CID 139453628
ethane;ethylcyclohexane;(4E,6Z)-6-[[(4Z,6Z)-6-ethylocta-4,6-dien-2-ylidene]amino]-5-methyl-2-methylidene-3-propan-2-ylidene-N,N-dipropylocta-4,6-dien-1-amine
CID 142919844
4,6-dimethylnon-1-ene;1-[(1E)-2,4-dimethylpenta-1,4-dienyl]-2-methylidene-6-prop-1-en-2-ylpyridine;methylcyclohexane
CID 143685811

Frequently Asked Questions

What is the IUPAC name of (3E)-N,N-diethyl-3-methylpenta-1,3-dien-2-amine;ethane;2-[(3Z)-hexa-3,5-dien-3-yl]-1-methylcyclohexa-1,3-diene;4-methylheptane;N-methylmethanimine?
The IUPAC name of (3E)-N,N-diethyl-3-methylpenta-1,3-dien-2-amine;ethane;2-[(3Z)-hexa-3,5-dien-3-yl]-1-methylcyclohexa-1,3-diene;4-methylheptane;N-methylmethanimine (CID 143393889) is (3E)-N,N-diethyl-3-methylpenta-1,3-dien-2-amine;ethane;2-[(3Z)-hexa-3,5-dien-3-yl]-1-methylcyclohexa-1,3-diene;4-methylheptane;N-methylmethanimine.
What is the SMILES notation for (3E)-N,N-diethyl-3-methylpenta-1,3-dien-2-amine;ethane;2-[(3Z)-hexa-3,5-dien-3-yl]-1-methylcyclohexa-1,3-diene;4-methylheptane;N-methylmethanimine?
The canonical SMILES for (3E)-N,N-diethyl-3-methylpenta-1,3-dien-2-amine;ethane;2-[(3Z)-hexa-3,5-dien-3-yl]-1-methylcyclohexa-1,3-diene;4-methylheptane;N-methylmethanimine is C=C(/C(C)=C/C)N(CC)CC.C=C/C=C(/CC)C1=C(C)CCC=C1.C=NC.CC.CCCC(C)CCC.
What is the InChIKey of (3E)-N,N-diethyl-3-methylpenta-1,3-dien-2-amine;ethane;2-[(3Z)-hexa-3,5-dien-3-yl]-1-methylcyclohexa-1,3-diene;4-methylheptane;N-methylmethanimine?
The InChIKey is LCFFDGWVHCDOSY-AQYDNYJJSA-N. The full InChI is InChI=1S/C13H18.C10H19N.C8H18.C2H5N.C2H6/c1-4-8-12(5-2)13-10-7-6-9-11(13)3;1-6-9(4)10(5)11(7-2)8-3;1-4-6-8(3)7-5-2;1-3-2;1-2/h4,7-8,10H,1,5-6,9H2,2-3H3;6H,5,7-8H2,1-4H3;8H,4-7H2,1-3H3;1H2,2H3;1-2H3/b12-8-;9-6+;;;.
What are the key properties of (3E)-N,N-diethyl-3-methylpenta-1,3-dien-2-amine;ethane;2-[(3Z)-hexa-3,5-dien-3-yl]-1-methylcyclohexa-1,3-diene;4-methylheptane;N-methylmethanimine?
(3E)-N,N-diethyl-3-methylpenta-1,3-dien-2-amine;ethane;2-[(3Z)-hexa-3,5-dien-3-yl]-1-methylcyclohexa-1,3-diene;4-methylheptane;N-methylmethanimine has a molecular weight of 514.93 g/mol, XLogP of 11.55, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N,N-diethyl-3-methylpenta-1,3-dien-2-amine;ethane;2-[(3Z)-hexa-3,5-dien-3-yl]-1-methylcyclohexa-1,3-diene;4-methylheptane;N-methylmethanimine is sourced from PubChem (CID 143393889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).