4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-amino-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-amine

C40H58N2 — CID 89371103

IUPAC4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-amino-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-amine
SMILESCC1=CC(N)CC(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CC(N)CC1(C)C
InChIInChI=1S/C40H58N2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37H,26-28,41-42H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
InChIKeyQXERRVAETNKPBO-DKLMTRRASA-N
MW566.92 g/mol
LogP10.34
Rot. Bonds10

About 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-amino-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-amine

4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-amino-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-amine (PubChem CID 89371103) has the molecular formula C40H58N2 and a molecular weight of 566.92 g/mol. Its IUPAC name is 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-amino-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-amine.

Molecular Properties

Compound Name4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-amino-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-amine
PubChem CID89371103
Molecular FormulaC40H58N2
Molecular Weight566.92 g/mol
Exact Mass566.46
IUPAC Name4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-amino-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-amine
SMILESCC1=CC(N)CC(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CC(N)CC1(C)C
InChIInChI=1S/C40H58N2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37H,26-28,41-42H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
InChIKeyQXERRVAETNKPBO-DKLMTRRASA-N
XLogP10.34
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.92
LogP ≤ 510.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-amino-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-amino-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-amine?
The IUPAC name of 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-amino-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-amine (CID 89371103) is 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-amino-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-amine.
What is the SMILES notation for 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-amino-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-amine?
The canonical SMILES for 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-amino-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-amine is CC1=CC(N)CC(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CC(N)CC1(C)C.
What is the InChIKey of 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-amino-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-amine?
The InChIKey is QXERRVAETNKPBO-DKLMTRRASA-N. The full InChI is InChI=1S/C40H58N2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37H,26-28,41-42H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+.
What are the key properties of 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-amino-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-amine?
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-amino-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-amine has a molecular weight of 566.92 g/mol, XLogP of 10.34, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-amino-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-amine is sourced from PubChem (CID 89371103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).