(2S,3E)-3-ethylidene-4,4-dimethyl-2-[(2R)-1-[4-(4-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]propan-2-yl]hexan-1-amine

C26H45N — CID 67965863

IUPAC(2S,3E)-3-ethylidene-4,4-dimethyl-2-[(2R)-1-[4-(4-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]propan-2-yl]hexan-1-amine
SMILESC/C=C(\[C@@H](CN)[C@H](C)CC1=CC=C(C2CCC(C)CC2)CC1)C(C)(C)CC
InChIInChI=1S/C26H45N/c1-7-25(26(5,6)8-2)24(18-27)20(4)17-21-11-15-23(16-12-21)22-13-9-19(3)10-14-22/h7,11,15,19-20,22,24H,8-10,12-14,16-18,27H2,1-6H3/b25-7+/t19?,20-,22?,24+/m1/s1
InChIKeyKNHISRSQNAHBRM-RYVNRQJHSA-N
MW371.65 g/mol
LogP7.44
Rot. Bonds8

About (2S,3E)-3-ethylidene-4,4-dimethyl-2-[(2R)-1-[4-(4-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]propan-2-yl]hexan-1-amine

(2S,3E)-3-ethylidene-4,4-dimethyl-2-[(2R)-1-[4-(4-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]propan-2-yl]hexan-1-amine (PubChem CID 67965863) has the molecular formula C26H45N and a molecular weight of 371.65 g/mol. Its IUPAC name is (2S,3E)-3-ethylidene-4,4-dimethyl-2-[(2R)-1-[4-(4-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]propan-2-yl]hexan-1-amine.

Molecular Properties

Compound Name(2S,3E)-3-ethylidene-4,4-dimethyl-2-[(2R)-1-[4-(4-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]propan-2-yl]hexan-1-amine
PubChem CID67965863
Molecular FormulaC26H45N
Molecular Weight371.65 g/mol
Exact Mass371.36
IUPAC Name(2S,3E)-3-ethylidene-4,4-dimethyl-2-[(2R)-1-[4-(4-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]propan-2-yl]hexan-1-amine
SMILESC/C=C(\[C@@H](CN)[C@H](C)CC1=CC=C(C2CCC(C)CC2)CC1)C(C)(C)CC
InChIInChI=1S/C26H45N/c1-7-25(26(5,6)8-2)24(18-27)20(4)17-21-11-15-23(16-12-21)22-13-9-19(3)10-14-22/h7,11,15,19-20,22,24H,8-10,12-14,16-18,27H2,1-6H3/b25-7+/t19?,20-,22?,24+/m1/s1
InChIKeyKNHISRSQNAHBRM-RYVNRQJHSA-N
XLogP7.44
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.65
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3E)-3-ethylidene-4,4-dimethyl-2-[(2R)-1-[4-(4-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]propan-2-yl]hexan-1-amine?
The IUPAC name of (2S,3E)-3-ethylidene-4,4-dimethyl-2-[(2R)-1-[4-(4-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]propan-2-yl]hexan-1-amine (CID 67965863) is (2S,3E)-3-ethylidene-4,4-dimethyl-2-[(2R)-1-[4-(4-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]propan-2-yl]hexan-1-amine.
What is the SMILES notation for (2S,3E)-3-ethylidene-4,4-dimethyl-2-[(2R)-1-[4-(4-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]propan-2-yl]hexan-1-amine?
The canonical SMILES for (2S,3E)-3-ethylidene-4,4-dimethyl-2-[(2R)-1-[4-(4-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]propan-2-yl]hexan-1-amine is C/C=C(\[C@@H](CN)[C@H](C)CC1=CC=C(C2CCC(C)CC2)CC1)C(C)(C)CC.
What is the InChIKey of (2S,3E)-3-ethylidene-4,4-dimethyl-2-[(2R)-1-[4-(4-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]propan-2-yl]hexan-1-amine?
The InChIKey is KNHISRSQNAHBRM-RYVNRQJHSA-N. The full InChI is InChI=1S/C26H45N/c1-7-25(26(5,6)8-2)24(18-27)20(4)17-21-11-15-23(16-12-21)22-13-9-19(3)10-14-22/h7,11,15,19-20,22,24H,8-10,12-14,16-18,27H2,1-6H3/b25-7+/t19?,20-,22?,24+/m1/s1.
What are the key properties of (2S,3E)-3-ethylidene-4,4-dimethyl-2-[(2R)-1-[4-(4-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]propan-2-yl]hexan-1-amine?
(2S,3E)-3-ethylidene-4,4-dimethyl-2-[(2R)-1-[4-(4-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]propan-2-yl]hexan-1-amine has a molecular weight of 371.65 g/mol, XLogP of 7.44, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3E)-3-ethylidene-4,4-dimethyl-2-[(2R)-1-[4-(4-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]propan-2-yl]hexan-1-amine is sourced from PubChem (CID 67965863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).