(E)-4-ethanimidoyl-6-[(2-imino-5-methylidenecyclohexyl)methyl]-8,8,9,9,11,11,12,12-octamethyltridec-6-en-2-amine

C31H57N3 — CID 145436103

IUPAC(E)-4-ethanimidoyl-6-[(2-imino-5-methylidenecyclohexyl)methyl]-8,8,9,9,11,11,12,12-octamethyltridec-6-en-2-amine
SMILES[H]/N=C(\C)C(C/C(=C\C(C)(C)C(C)(C)CC(C)(C)C(C)(C)C)CC1CC(=C)CC/C1=N\[H])CC(C)N
InChIInChI=1S/C31H57N3/c1-21-13-14-27(34)26(15-21)18-24(17-25(23(3)33)16-22(2)32)19-29(7,8)31(11,12)20-30(9,10)28(4,5)6/h19,22,25-26,33-34H,1,13-18,20,32H2,2-12H3/b24-19+,33-23+,34-27+
InChIKeyOEVSUBCJNIBVCD-DRYYDXDMSA-N
MW471.82 g/mol
LogP8.98
Rot. Bonds11

About (E)-4-ethanimidoyl-6-[(2-imino-5-methylidenecyclohexyl)methyl]-8,8,9,9,11,11,12,12-octamethyltridec-6-en-2-amine

(E)-4-ethanimidoyl-6-[(2-imino-5-methylidenecyclohexyl)methyl]-8,8,9,9,11,11,12,12-octamethyltridec-6-en-2-amine (PubChem CID 145436103) has the molecular formula C31H57N3 and a molecular weight of 471.82 g/mol. Its IUPAC name is (E)-4-ethanimidoyl-6-[(2-imino-5-methylidenecyclohexyl)methyl]-8,8,9,9,11,11,12,12-octamethyltridec-6-en-2-amine.

Molecular Properties

Compound Name(E)-4-ethanimidoyl-6-[(2-imino-5-methylidenecyclohexyl)methyl]-8,8,9,9,11,11,12,12-octamethyltridec-6-en-2-amine
PubChem CID145436103
Molecular FormulaC31H57N3
Molecular Weight471.82 g/mol
Exact Mass471.46
IUPAC Name(E)-4-ethanimidoyl-6-[(2-imino-5-methylidenecyclohexyl)methyl]-8,8,9,9,11,11,12,12-octamethyltridec-6-en-2-amine
SMILES[H]/N=C(\C)C(C/C(=C\C(C)(C)C(C)(C)CC(C)(C)C(C)(C)C)CC1CC(=C)CC/C1=N\[H])CC(C)N
InChIInChI=1S/C31H57N3/c1-21-13-14-27(34)26(15-21)18-24(17-25(23(3)33)16-22(2)32)19-29(7,8)31(11,12)20-30(9,10)28(4,5)6/h19,22,25-26,33-34H,1,13-18,20,32H2,2-12H3/b24-19+,33-23+,34-27+
InChIKeyOEVSUBCJNIBVCD-DRYYDXDMSA-N
XLogP8.98
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.82
LogP ≤ 58.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-ethanimidoyl-6-[(2-imino-5-methylidenecyclohexyl)methyl]-8,8,9,9,11,11,12,12-octamethyltridec-6-en-2-amine with MolForge

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Related Compounds

(3E,7E)-1-cyclohexyl-10,10-dimethylundeca-3,7-diene-1,11-diamine
CID 20209200
1-Cyclohexyl-10,10-dimethylundeca-3,7-diene-1,11-diamine
CID 54418543
9-Dodecanimidoyl-10-imino-9-nonylpentacos-6-en-1-amine
CID 57047580
6-(6-Butyliminocyclohexen-1-yl)-2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-amine
CID 67174652
3-[(5S)-4-but-1-en-2-yl-5-(2-methylpentan-2-yl)cyclohex-2-en-1-yl]-1-cyclohexylpropan-1-amine
CID 68189537
(E)-10-methanimidoyl-2,7,7,9,12-pentamethyltridec-4-ene-1,12-diamine
CID 89050567
7-Butan-2-yl-3,8,8,9-tetraethyl-5,9-dimethyl-3-propylundec-5-en-2-amine
CID 90984282
6-[2-(1-Amino-3-methylbutyl)-5-ethyl-1-methylcyclohexa-2,4-dien-1-yl]-3,5-dimethylheptan-2-amine
CID 91065219
3-(Cycloundecen-1-yl)-2-iminocycloundecan-1-amine
CID 91393172
4-[4-[3-ethyl-3-[(E)-4-imino-3-methylhex-1-enyl]cyclopentyl]cyclohexyl]butan-1-amine
CID 117907562
7-Ethanimidoyl-6-(2-methylprop-2-enimidoyl)undec-9-en-1-amine
CID 123172137
5-Imino-5-(3,3,5-trimethylcyclohexyl)-4-(3,3,5-trimethylcyclohexylidene)pentan-1-amine
CID 123664372

Frequently Asked Questions

What is the IUPAC name of (E)-4-ethanimidoyl-6-[(2-imino-5-methylidenecyclohexyl)methyl]-8,8,9,9,11,11,12,12-octamethyltridec-6-en-2-amine?
The IUPAC name of (E)-4-ethanimidoyl-6-[(2-imino-5-methylidenecyclohexyl)methyl]-8,8,9,9,11,11,12,12-octamethyltridec-6-en-2-amine (CID 145436103) is (E)-4-ethanimidoyl-6-[(2-imino-5-methylidenecyclohexyl)methyl]-8,8,9,9,11,11,12,12-octamethyltridec-6-en-2-amine.
What is the SMILES notation for (E)-4-ethanimidoyl-6-[(2-imino-5-methylidenecyclohexyl)methyl]-8,8,9,9,11,11,12,12-octamethyltridec-6-en-2-amine?
The canonical SMILES for (E)-4-ethanimidoyl-6-[(2-imino-5-methylidenecyclohexyl)methyl]-8,8,9,9,11,11,12,12-octamethyltridec-6-en-2-amine is [H]/N=C(\C)C(C/C(=C\C(C)(C)C(C)(C)CC(C)(C)C(C)(C)C)CC1CC(=C)CC/C1=N\[H])CC(C)N.
What is the InChIKey of (E)-4-ethanimidoyl-6-[(2-imino-5-methylidenecyclohexyl)methyl]-8,8,9,9,11,11,12,12-octamethyltridec-6-en-2-amine?
The InChIKey is OEVSUBCJNIBVCD-DRYYDXDMSA-N. The full InChI is InChI=1S/C31H57N3/c1-21-13-14-27(34)26(15-21)18-24(17-25(23(3)33)16-22(2)32)19-29(7,8)31(11,12)20-30(9,10)28(4,5)6/h19,22,25-26,33-34H,1,13-18,20,32H2,2-12H3/b24-19+,33-23+,34-27+.
What are the key properties of (E)-4-ethanimidoyl-6-[(2-imino-5-methylidenecyclohexyl)methyl]-8,8,9,9,11,11,12,12-octamethyltridec-6-en-2-amine?
(E)-4-ethanimidoyl-6-[(2-imino-5-methylidenecyclohexyl)methyl]-8,8,9,9,11,11,12,12-octamethyltridec-6-en-2-amine has a molecular weight of 471.82 g/mol, XLogP of 8.98, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-ethanimidoyl-6-[(2-imino-5-methylidenecyclohexyl)methyl]-8,8,9,9,11,11,12,12-octamethyltridec-6-en-2-amine is sourced from PubChem (CID 145436103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).