(E)-N-but-3-en-2-ylbut-2-en-2-amine;1,1-dimethylcyclohexane;(4Z,7Z)-7-(2,2-dimethylpentan-3-ylsulfanyl)-2,3-dimethyl-6-methylidenenona-2,4,7-triene;ethane;ethene

C39H73NS — CID 145083916

IUPAC(E)-N-but-3-en-2-ylbut-2-en-2-amine;1,1-dimethylcyclohexane;(4Z,7Z)-7-(2,2-dimethylpentan-3-ylsulfanyl)-2,3-dimethyl-6-methylidenenona-2,4,7-triene;ethane;ethene
SMILESC=C.C=C(/C=C\C(C)=C(C)C)/C(=C/C)SC(CC)C(C)(C)C.C=CC(C)N/C(C)=C/C.CC.CC1(C)CCCCC1
InChIInChI=1S/C19H32S.C8H15N.C8H16.C2H6.C2H4/c1-10-17(20-18(11-2)19(7,8)9)16(6)13-12-15(5)14(3)4;1-5-7(3)9-8(4)6-2;1-8(2)6-4-3-5-7-8;2*1-2/h10,12-13,18H,6,11H2,1-5,7-9H3;5-7,9H,1H2,2-4H3;3-7H2,1-2H3;1-2H3;1-2H2/b13-12-,17-10-;8-6+;;;
InChIKeyQIGWSIHTZPDESS-CMVLXNBXSA-N
MW588.09 g/mol
LogP13.80
Rot. Bonds9

About (E)-N-but-3-en-2-ylbut-2-en-2-amine;1,1-dimethylcyclohexane;(4Z,7Z)-7-(2,2-dimethylpentan-3-ylsulfanyl)-2,3-dimethyl-6-methylidenenona-2,4,7-triene;ethane;ethene

(E)-N-but-3-en-2-ylbut-2-en-2-amine;1,1-dimethylcyclohexane;(4Z,7Z)-7-(2,2-dimethylpentan-3-ylsulfanyl)-2,3-dimethyl-6-methylidenenona-2,4,7-triene;ethane;ethene (PubChem CID 145083916) has the molecular formula C39H73NS and a molecular weight of 588.09 g/mol. Its IUPAC name is (E)-N-but-3-en-2-ylbut-2-en-2-amine;1,1-dimethylcyclohexane;(4Z,7Z)-7-(2,2-dimethylpentan-3-ylsulfanyl)-2,3-dimethyl-6-methylidenenona-2,4,7-triene;ethane;ethene.

Molecular Properties

Compound Name(E)-N-but-3-en-2-ylbut-2-en-2-amine;1,1-dimethylcyclohexane;(4Z,7Z)-7-(2,2-dimethylpentan-3-ylsulfanyl)-2,3-dimethyl-6-methylidenenona-2,4,7-triene;ethane;ethene
PubChem CID145083916
Molecular FormulaC39H73NS
Molecular Weight588.09 g/mol
Exact Mass587.55
IUPAC Name(E)-N-but-3-en-2-ylbut-2-en-2-amine;1,1-dimethylcyclohexane;(4Z,7Z)-7-(2,2-dimethylpentan-3-ylsulfanyl)-2,3-dimethyl-6-methylidenenona-2,4,7-triene;ethane;ethene
SMILESC=C.C=C(/C=C\C(C)=C(C)C)/C(=C/C)SC(CC)C(C)(C)C.C=CC(C)N/C(C)=C/C.CC.CC1(C)CCCCC1
InChIInChI=1S/C19H32S.C8H15N.C8H16.C2H6.C2H4/c1-10-17(20-18(11-2)19(7,8)9)16(6)13-12-15(5)14(3)4;1-5-7(3)9-8(4)6-2;1-8(2)6-4-3-5-7-8;2*1-2/h10,12-13,18H,6,11H2,1-5,7-9H3;5-7,9H,1H2,2-4H3;3-7H2,1-2H3;1-2H3;1-2H2/b13-12-,17-10-;8-6+;;;
InChIKeyQIGWSIHTZPDESS-CMVLXNBXSA-N
XLogP13.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.09
LogP ≤ 513.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-N-but-3-en-2-ylbut-2-en-2-amine;1,1-dimethylcyclohexane;(4Z,7Z)-7-(2,2-dimethylpentan-3-ylsulfanyl)-2,3-dimethyl-6-methylidenenona-2,4,7-triene;ethane;ethene with MolForge

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Launch Full Analysis

Related Compounds

(E)-N-(2-ethylsulfanylethyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine
CID 10493102
5-methyl-3-(1-methylcyclohexa-2,4-dien-1-yl)-N-(3-propylsulfanylpropyl)hex-1-en-2-amine
CID 142041275

Frequently Asked Questions

What is the IUPAC name of (E)-N-but-3-en-2-ylbut-2-en-2-amine;1,1-dimethylcyclohexane;(4Z,7Z)-7-(2,2-dimethylpentan-3-ylsulfanyl)-2,3-dimethyl-6-methylidenenona-2,4,7-triene;ethane;ethene?
The IUPAC name of (E)-N-but-3-en-2-ylbut-2-en-2-amine;1,1-dimethylcyclohexane;(4Z,7Z)-7-(2,2-dimethylpentan-3-ylsulfanyl)-2,3-dimethyl-6-methylidenenona-2,4,7-triene;ethane;ethene (CID 145083916) is (E)-N-but-3-en-2-ylbut-2-en-2-amine;1,1-dimethylcyclohexane;(4Z,7Z)-7-(2,2-dimethylpentan-3-ylsulfanyl)-2,3-dimethyl-6-methylidenenona-2,4,7-triene;ethane;ethene.
What is the SMILES notation for (E)-N-but-3-en-2-ylbut-2-en-2-amine;1,1-dimethylcyclohexane;(4Z,7Z)-7-(2,2-dimethylpentan-3-ylsulfanyl)-2,3-dimethyl-6-methylidenenona-2,4,7-triene;ethane;ethene?
The canonical SMILES for (E)-N-but-3-en-2-ylbut-2-en-2-amine;1,1-dimethylcyclohexane;(4Z,7Z)-7-(2,2-dimethylpentan-3-ylsulfanyl)-2,3-dimethyl-6-methylidenenona-2,4,7-triene;ethane;ethene is C=C.C=C(/C=C\C(C)=C(C)C)/C(=C/C)SC(CC)C(C)(C)C.C=CC(C)N/C(C)=C/C.CC.CC1(C)CCCCC1.
What is the InChIKey of (E)-N-but-3-en-2-ylbut-2-en-2-amine;1,1-dimethylcyclohexane;(4Z,7Z)-7-(2,2-dimethylpentan-3-ylsulfanyl)-2,3-dimethyl-6-methylidenenona-2,4,7-triene;ethane;ethene?
The InChIKey is QIGWSIHTZPDESS-CMVLXNBXSA-N. The full InChI is InChI=1S/C19H32S.C8H15N.C8H16.C2H6.C2H4/c1-10-17(20-18(11-2)19(7,8)9)16(6)13-12-15(5)14(3)4;1-5-7(3)9-8(4)6-2;1-8(2)6-4-3-5-7-8;2*1-2/h10,12-13,18H,6,11H2,1-5,7-9H3;5-7,9H,1H2,2-4H3;3-7H2,1-2H3;1-2H3;1-2H2/b13-12-,17-10-;8-6+;;;.
What are the key properties of (E)-N-but-3-en-2-ylbut-2-en-2-amine;1,1-dimethylcyclohexane;(4Z,7Z)-7-(2,2-dimethylpentan-3-ylsulfanyl)-2,3-dimethyl-6-methylidenenona-2,4,7-triene;ethane;ethene?
(E)-N-but-3-en-2-ylbut-2-en-2-amine;1,1-dimethylcyclohexane;(4Z,7Z)-7-(2,2-dimethylpentan-3-ylsulfanyl)-2,3-dimethyl-6-methylidenenona-2,4,7-triene;ethane;ethene has a molecular weight of 588.09 g/mol, XLogP of 13.80, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-but-3-en-2-ylbut-2-en-2-amine;1,1-dimethylcyclohexane;(4Z,7Z)-7-(2,2-dimethylpentan-3-ylsulfanyl)-2,3-dimethyl-6-methylidenenona-2,4,7-triene;ethane;ethene is sourced from PubChem (CID 145083916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).