butane;ethane;ethene;(1Z,3E)-N-ethyl-2-[1-(3-ethylhex-1-en-2-yl)pyrrolidin-3-yl]-N,3-dimethylpenta-1,3-dien-1-amine;methylcyclohexane;pentane

C41H84N2 — CID 142354971

IUPACbutane;ethane;ethene;(1Z,3E)-N-ethyl-2-[1-(3-ethylhex-1-en-2-yl)pyrrolidin-3-yl]-N,3-dimethylpenta-1,3-dien-1-amine;methylcyclohexane;pentane
SMILESC=C.C=C(C(CC)CCC)N1CCC(C(=C/N(C)CC)/C(C)=C/C)C1.CC.CC1CCCCC1.CCCC.CCCCC
InChIInChI=1S/C21H38N2.C7H14.C5H12.C4H10.C2H6.C2H4/c1-8-12-19(10-3)18(6)23-14-13-20(15-23)21(17(5)9-2)16-22(7)11-4;1-7-5-3-2-4-6-7;1-3-5-4-2;1-3-4-2;2*1-2/h9,16,19-20H,6,8,10-15H2,1-5,7H3;7H,2-6H2,1H3;3-5H2,1-2H3;3-4H2,1-2H3;1-2H3;1-2H2/b17-9+,21-16+;;;;;
InChIKeyNWPLKKYBIXCHIV-MRQFEWPNSA-N
MW605.14 g/mol
LogP13.87
Rot. Bonds12

About butane;ethane;ethene;(1Z,3E)-N-ethyl-2-[1-(3-ethylhex-1-en-2-yl)pyrrolidin-3-yl]-N,3-dimethylpenta-1,3-dien-1-amine;methylcyclohexane;pentane

butane;ethane;ethene;(1Z,3E)-N-ethyl-2-[1-(3-ethylhex-1-en-2-yl)pyrrolidin-3-yl]-N,3-dimethylpenta-1,3-dien-1-amine;methylcyclohexane;pentane (PubChem CID 142354971) has the molecular formula C41H84N2 and a molecular weight of 605.14 g/mol. Its IUPAC name is butane;ethane;ethene;(1Z,3E)-N-ethyl-2-[1-(3-ethylhex-1-en-2-yl)pyrrolidin-3-yl]-N,3-dimethylpenta-1,3-dien-1-amine;methylcyclohexane;pentane.

Molecular Properties

Compound Namebutane;ethane;ethene;(1Z,3E)-N-ethyl-2-[1-(3-ethylhex-1-en-2-yl)pyrrolidin-3-yl]-N,3-dimethylpenta-1,3-dien-1-amine;methylcyclohexane;pentane
PubChem CID142354971
Molecular FormulaC41H84N2
Molecular Weight605.14 g/mol
Exact Mass604.66
IUPAC Namebutane;ethane;ethene;(1Z,3E)-N-ethyl-2-[1-(3-ethylhex-1-en-2-yl)pyrrolidin-3-yl]-N,3-dimethylpenta-1,3-dien-1-amine;methylcyclohexane;pentane
SMILESC=C.C=C(C(CC)CCC)N1CCC(C(=C/N(C)CC)/C(C)=C/C)C1.CC.CC1CCCCC1.CCCC.CCCCC
InChIInChI=1S/C21H38N2.C7H14.C5H12.C4H10.C2H6.C2H4/c1-8-12-19(10-3)18(6)23-14-13-20(15-23)21(17(5)9-2)16-22(7)11-4;1-7-5-3-2-4-6-7;1-3-5-4-2;1-3-4-2;2*1-2/h9,16,19-20H,6,8,10-15H2,1-5,7H3;7H,2-6H2,1H3;3-5H2,1-2H3;3-4H2,1-2H3;1-2H3;1-2H2/b17-9+,21-16+;;;;;
InChIKeyNWPLKKYBIXCHIV-MRQFEWPNSA-N
XLogP13.87
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.14
LogP ≤ 513.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butane;ethane;ethene;(1Z,3E)-N-ethyl-2-[1-(3-ethylhex-1-en-2-yl)pyrrolidin-3-yl]-N,3-dimethylpenta-1,3-dien-1-amine;methylcyclohexane;pentane with MolForge

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Related Compounds

(2E)-1-[(4,4-difluorocyclohexyl)methyl]-2-[(E)-4-methyl-2-methylidene-3-prop-1-en-2-ylhex-3-enylidene]-3H-pyrrole
CID 135294797
(2E)-1-[(4,4-difluorocyclohexyl)methyl]-4-(4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)-2-[2-(2,5,6-trimethylcyclohexa-1,5-dien-1-yl)prop-2-enylidene]-3H-pyrrole
CID 135294803
(2E)-1-[(4,4-difluorocyclohexyl)methyl]-2-[(2Z)-2-ethylidene-4,7,8-trimethylnon-7-enylidene]-3-methylidene-4-[(3E)-penta-1,3-dien-3-yl]pyrrolidine
CID 135294954
3,4-Diethyl-1-methyl-2,3,3a,4-tetrahydroindole
CID 20231131
N,N-bis(2-ethylhexyl)-3-propan-2-ylidenecyclohexen-1-amine
CID 68377409
N-[(1Z,3Z)-3-cyclohexa-2,4-dien-1-ylhexa-1,3,5-trienyl]-N,9-bis(4-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-1,2,3,8,8a,9a-hexahydrocarbazol-4-amine
CID 89530957
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
2-Butyl-4,7-dimethyl-1,3-dimethylidene-3a,7a-dihydroisoindole
CID 126717794
(2E)-2-[(Z)-but-2-enylidene]-3-butyl-1-methylpyrrolidine
CID 129238731
3-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]-2-methylidene-1-[(3E,5Z)-octa-3,5,7-trien-3-yl]-3-propylpyrrolidine
CID 130420896
5-cyclohexa-1,3-dien-1-yl-N-[(1E,3E)-4-cyclohexa-1,5-dien-1-ylhexa-1,3,5-trienyl]-N-prop-2-enylhex-1-en-2-amine
CID 132124145
N-methyl-N-[[5-methyl-1-(5-methylheptyl)pyrrolidin-2-yl]methyl]cyclohexa-1,5-dien-1-amine
CID 134242689

Frequently Asked Questions

What is the IUPAC name of butane;ethane;ethene;(1Z,3E)-N-ethyl-2-[1-(3-ethylhex-1-en-2-yl)pyrrolidin-3-yl]-N,3-dimethylpenta-1,3-dien-1-amine;methylcyclohexane;pentane?
The IUPAC name of butane;ethane;ethene;(1Z,3E)-N-ethyl-2-[1-(3-ethylhex-1-en-2-yl)pyrrolidin-3-yl]-N,3-dimethylpenta-1,3-dien-1-amine;methylcyclohexane;pentane (CID 142354971) is butane;ethane;ethene;(1Z,3E)-N-ethyl-2-[1-(3-ethylhex-1-en-2-yl)pyrrolidin-3-yl]-N,3-dimethylpenta-1,3-dien-1-amine;methylcyclohexane;pentane.
What is the SMILES notation for butane;ethane;ethene;(1Z,3E)-N-ethyl-2-[1-(3-ethylhex-1-en-2-yl)pyrrolidin-3-yl]-N,3-dimethylpenta-1,3-dien-1-amine;methylcyclohexane;pentane?
The canonical SMILES for butane;ethane;ethene;(1Z,3E)-N-ethyl-2-[1-(3-ethylhex-1-en-2-yl)pyrrolidin-3-yl]-N,3-dimethylpenta-1,3-dien-1-amine;methylcyclohexane;pentane is C=C.C=C(C(CC)CCC)N1CCC(C(=C/N(C)CC)/C(C)=C/C)C1.CC.CC1CCCCC1.CCCC.CCCCC.
What is the InChIKey of butane;ethane;ethene;(1Z,3E)-N-ethyl-2-[1-(3-ethylhex-1-en-2-yl)pyrrolidin-3-yl]-N,3-dimethylpenta-1,3-dien-1-amine;methylcyclohexane;pentane?
The InChIKey is NWPLKKYBIXCHIV-MRQFEWPNSA-N. The full InChI is InChI=1S/C21H38N2.C7H14.C5H12.C4H10.C2H6.C2H4/c1-8-12-19(10-3)18(6)23-14-13-20(15-23)21(17(5)9-2)16-22(7)11-4;1-7-5-3-2-4-6-7;1-3-5-4-2;1-3-4-2;2*1-2/h9,16,19-20H,6,8,10-15H2,1-5,7H3;7H,2-6H2,1H3;3-5H2,1-2H3;3-4H2,1-2H3;1-2H3;1-2H2/b17-9+,21-16+;;;;;.
What are the key properties of butane;ethane;ethene;(1Z,3E)-N-ethyl-2-[1-(3-ethylhex-1-en-2-yl)pyrrolidin-3-yl]-N,3-dimethylpenta-1,3-dien-1-amine;methylcyclohexane;pentane?
butane;ethane;ethene;(1Z,3E)-N-ethyl-2-[1-(3-ethylhex-1-en-2-yl)pyrrolidin-3-yl]-N,3-dimethylpenta-1,3-dien-1-amine;methylcyclohexane;pentane has a molecular weight of 605.14 g/mol, XLogP of 13.87, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;ethene;(1Z,3E)-N-ethyl-2-[1-(3-ethylhex-1-en-2-yl)pyrrolidin-3-yl]-N,3-dimethylpenta-1,3-dien-1-amine;methylcyclohexane;pentane is sourced from PubChem (CID 142354971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).