(Z)-N-[2,6-dimethyl-3-[3-(2-methylpropyl)-2-propylphenyl]phenyl]but-2-en-1-imine;ethane

C27H39N — CID 145014057

IUPAC(Z)-N-[2,6-dimethyl-3-[3-(2-methylpropyl)-2-propylphenyl]phenyl]but-2-en-1-imine;ethane
SMILESC/C=C\C=N\c1c(C)ccc(-c2cccc(CC(C)C)c2CCC)c1C.CC
InChIInChI=1S/C25H33N.C2H6/c1-7-9-16-26-25-19(5)14-15-22(20(25)6)24-13-10-12-21(17-18(3)4)23(24)11-8-2;1-2/h7,9-10,12-16,18H,8,11,17H2,1-6H3;1-2H3/b9-7-,26-16+;
InChIKeyQSQXQBJZEYPWEA-NPLLFVHYSA-N
MW377.62 g/mol
LogP8.43
Rot. Bonds7

About (Z)-N-[2,6-dimethyl-3-[3-(2-methylpropyl)-2-propylphenyl]phenyl]but-2-en-1-imine;ethane

(Z)-N-[2,6-dimethyl-3-[3-(2-methylpropyl)-2-propylphenyl]phenyl]but-2-en-1-imine;ethane (PubChem CID 145014057) has the molecular formula C27H39N and a molecular weight of 377.62 g/mol. Its IUPAC name is (Z)-N-[2,6-dimethyl-3-[3-(2-methylpropyl)-2-propylphenyl]phenyl]but-2-en-1-imine;ethane.

Molecular Properties

Compound Name(Z)-N-[2,6-dimethyl-3-[3-(2-methylpropyl)-2-propylphenyl]phenyl]but-2-en-1-imine;ethane
PubChem CID145014057
Molecular FormulaC27H39N
Molecular Weight377.62 g/mol
Exact Mass377.31
IUPAC Name(Z)-N-[2,6-dimethyl-3-[3-(2-methylpropyl)-2-propylphenyl]phenyl]but-2-en-1-imine;ethane
SMILESC/C=C\C=N\c1c(C)ccc(-c2cccc(CC(C)C)c2CCC)c1C.CC
InChIInChI=1S/C25H33N.C2H6/c1-7-9-16-26-25-19(5)14-15-22(20(25)6)24-13-10-12-21(17-18(3)4)23(24)11-8-2;1-2/h7,9-10,12-16,18H,8,11,17H2,1-6H3;1-2H3/b9-7-,26-16+;
InChIKeyQSQXQBJZEYPWEA-NPLLFVHYSA-N
XLogP8.43
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.62
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2,6-dimethyl-3-[3-(2-methylpropyl)-2-propylphenyl]phenyl]but-2-en-1-imine;ethane?
The IUPAC name of (Z)-N-[2,6-dimethyl-3-[3-(2-methylpropyl)-2-propylphenyl]phenyl]but-2-en-1-imine;ethane (CID 145014057) is (Z)-N-[2,6-dimethyl-3-[3-(2-methylpropyl)-2-propylphenyl]phenyl]but-2-en-1-imine;ethane.
What is the SMILES notation for (Z)-N-[2,6-dimethyl-3-[3-(2-methylpropyl)-2-propylphenyl]phenyl]but-2-en-1-imine;ethane?
The canonical SMILES for (Z)-N-[2,6-dimethyl-3-[3-(2-methylpropyl)-2-propylphenyl]phenyl]but-2-en-1-imine;ethane is C/C=C\C=N\c1c(C)ccc(-c2cccc(CC(C)C)c2CCC)c1C.CC.
What is the InChIKey of (Z)-N-[2,6-dimethyl-3-[3-(2-methylpropyl)-2-propylphenyl]phenyl]but-2-en-1-imine;ethane?
The InChIKey is QSQXQBJZEYPWEA-NPLLFVHYSA-N. The full InChI is InChI=1S/C25H33N.C2H6/c1-7-9-16-26-25-19(5)14-15-22(20(25)6)24-13-10-12-21(17-18(3)4)23(24)11-8-2;1-2/h7,9-10,12-16,18H,8,11,17H2,1-6H3;1-2H3/b9-7-,26-16+;.
What are the key properties of (Z)-N-[2,6-dimethyl-3-[3-(2-methylpropyl)-2-propylphenyl]phenyl]but-2-en-1-imine;ethane?
(Z)-N-[2,6-dimethyl-3-[3-(2-methylpropyl)-2-propylphenyl]phenyl]but-2-en-1-imine;ethane has a molecular weight of 377.62 g/mol, XLogP of 8.43, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2,6-dimethyl-3-[3-(2-methylpropyl)-2-propylphenyl]phenyl]but-2-en-1-imine;ethane is sourced from PubChem (CID 145014057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).