1,4-dimethylcyclohexane;5-[(3Z,5E,7E)-5,6-dimethyl-8-(2-methyl-4-prop-1-en-2-ylphenyl)nona-1,3,5,7-tetraen-4-yl]-N,N,2-trimethylaniline;ethane;2-methylbut-2-ene

C45H69N — CID 145224111

IUPAC1,4-dimethylcyclohexane;5-[(3Z,5E,7E)-5,6-dimethyl-8-(2-methyl-4-prop-1-en-2-ylphenyl)nona-1,3,5,7-tetraen-4-yl]-N,N,2-trimethylaniline;ethane;2-methylbut-2-ene
SMILESC=C/C=C(C(\C)=C(C)\C=C(/C)c1ccc(C(=C)C)cc1C)/c1ccc(C)c(N(C)C)c1.CC.CC1CCC(C)CC1.CC=C(C)C
InChIInChI=1S/C30H37N.C8H16.C5H10.C2H6/c1-11-12-29(27-14-13-21(4)30(19-27)31(9)10)25(8)22(5)17-23(6)28-16-15-26(20(2)3)18-24(28)7;1-7-3-5-8(2)6-4-7;1-4-5(2)3;1-2/h11-19H,1-2H2,3-10H3;7-8H,3-6H2,1-2H3;4H,1-3H3;1-2H3/b23-17+,25-22+,29-12+;;;
InChIKeySHKIBCMSYQRNRK-NEUVXYFGSA-N
MW624.05 g/mol
LogP14.24
Rot. Bonds7

About 1,4-dimethylcyclohexane;5-[(3Z,5E,7E)-5,6-dimethyl-8-(2-methyl-4-prop-1-en-2-ylphenyl)nona-1,3,5,7-tetraen-4-yl]-N,N,2-trimethylaniline;ethane;2-methylbut-2-ene

1,4-dimethylcyclohexane;5-[(3Z,5E,7E)-5,6-dimethyl-8-(2-methyl-4-prop-1-en-2-ylphenyl)nona-1,3,5,7-tetraen-4-yl]-N,N,2-trimethylaniline;ethane;2-methylbut-2-ene (PubChem CID 145224111) has the molecular formula C45H69N and a molecular weight of 624.05 g/mol. Its IUPAC name is 1,4-dimethylcyclohexane;5-[(3Z,5E,7E)-5,6-dimethyl-8-(2-methyl-4-prop-1-en-2-ylphenyl)nona-1,3,5,7-tetraen-4-yl]-N,N,2-trimethylaniline;ethane;2-methylbut-2-ene.

Molecular Properties

Compound Name1,4-dimethylcyclohexane;5-[(3Z,5E,7E)-5,6-dimethyl-8-(2-methyl-4-prop-1-en-2-ylphenyl)nona-1,3,5,7-tetraen-4-yl]-N,N,2-trimethylaniline;ethane;2-methylbut-2-ene
PubChem CID145224111
Molecular FormulaC45H69N
Molecular Weight624.05 g/mol
Exact Mass623.54
IUPAC Name1,4-dimethylcyclohexane;5-[(3Z,5E,7E)-5,6-dimethyl-8-(2-methyl-4-prop-1-en-2-ylphenyl)nona-1,3,5,7-tetraen-4-yl]-N,N,2-trimethylaniline;ethane;2-methylbut-2-ene
SMILESC=C/C=C(C(\C)=C(C)\C=C(/C)c1ccc(C(=C)C)cc1C)/c1ccc(C)c(N(C)C)c1.CC.CC1CCC(C)CC1.CC=C(C)C
InChIInChI=1S/C30H37N.C8H16.C5H10.C2H6/c1-11-12-29(27-14-13-21(4)30(19-27)31(9)10)25(8)22(5)17-23(6)28-16-15-26(20(2)3)18-24(28)7;1-7-3-5-8(2)6-4-7;1-4-5(2)3;1-2/h11-19H,1-2H2,3-10H3;7-8H,3-6H2,1-2H3;4H,1-3H3;1-2H3/b23-17+,25-22+,29-12+;;;
InChIKeySHKIBCMSYQRNRK-NEUVXYFGSA-N
XLogP14.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.05
LogP ≤ 514.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylcyclohexane;5-[(3Z,5E,7E)-5,6-dimethyl-8-(2-methyl-4-prop-1-en-2-ylphenyl)nona-1,3,5,7-tetraen-4-yl]-N,N,2-trimethylaniline;ethane;2-methylbut-2-ene?
The IUPAC name of 1,4-dimethylcyclohexane;5-[(3Z,5E,7E)-5,6-dimethyl-8-(2-methyl-4-prop-1-en-2-ylphenyl)nona-1,3,5,7-tetraen-4-yl]-N,N,2-trimethylaniline;ethane;2-methylbut-2-ene (CID 145224111) is 1,4-dimethylcyclohexane;5-[(3Z,5E,7E)-5,6-dimethyl-8-(2-methyl-4-prop-1-en-2-ylphenyl)nona-1,3,5,7-tetraen-4-yl]-N,N,2-trimethylaniline;ethane;2-methylbut-2-ene.
What is the SMILES notation for 1,4-dimethylcyclohexane;5-[(3Z,5E,7E)-5,6-dimethyl-8-(2-methyl-4-prop-1-en-2-ylphenyl)nona-1,3,5,7-tetraen-4-yl]-N,N,2-trimethylaniline;ethane;2-methylbut-2-ene?
The canonical SMILES for 1,4-dimethylcyclohexane;5-[(3Z,5E,7E)-5,6-dimethyl-8-(2-methyl-4-prop-1-en-2-ylphenyl)nona-1,3,5,7-tetraen-4-yl]-N,N,2-trimethylaniline;ethane;2-methylbut-2-ene is C=C/C=C(C(\C)=C(C)\C=C(/C)c1ccc(C(=C)C)cc1C)/c1ccc(C)c(N(C)C)c1.CC.CC1CCC(C)CC1.CC=C(C)C.
What is the InChIKey of 1,4-dimethylcyclohexane;5-[(3Z,5E,7E)-5,6-dimethyl-8-(2-methyl-4-prop-1-en-2-ylphenyl)nona-1,3,5,7-tetraen-4-yl]-N,N,2-trimethylaniline;ethane;2-methylbut-2-ene?
The InChIKey is SHKIBCMSYQRNRK-NEUVXYFGSA-N. The full InChI is InChI=1S/C30H37N.C8H16.C5H10.C2H6/c1-11-12-29(27-14-13-21(4)30(19-27)31(9)10)25(8)22(5)17-23(6)28-16-15-26(20(2)3)18-24(28)7;1-7-3-5-8(2)6-4-7;1-4-5(2)3;1-2/h11-19H,1-2H2,3-10H3;7-8H,3-6H2,1-2H3;4H,1-3H3;1-2H3/b23-17+,25-22+,29-12+;;;.
What are the key properties of 1,4-dimethylcyclohexane;5-[(3Z,5E,7E)-5,6-dimethyl-8-(2-methyl-4-prop-1-en-2-ylphenyl)nona-1,3,5,7-tetraen-4-yl]-N,N,2-trimethylaniline;ethane;2-methylbut-2-ene?
1,4-dimethylcyclohexane;5-[(3Z,5E,7E)-5,6-dimethyl-8-(2-methyl-4-prop-1-en-2-ylphenyl)nona-1,3,5,7-tetraen-4-yl]-N,N,2-trimethylaniline;ethane;2-methylbut-2-ene has a molecular weight of 624.05 g/mol, XLogP of 14.24, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylcyclohexane;5-[(3Z,5E,7E)-5,6-dimethyl-8-(2-methyl-4-prop-1-en-2-ylphenyl)nona-1,3,5,7-tetraen-4-yl]-N,N,2-trimethylaniline;ethane;2-methylbut-2-ene is sourced from PubChem (CID 145224111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).