(E)-4-ethyl-6-N,4,7-trimethyl-9-(2-methylcyclohex-3-en-1-yl)-3-N-[(E)-2,3,3-trimethylbut-1-enyl]dec-8-ene-3,6-diamine

C29H54N2 — CID 170127956

IUPAC(E)-4-ethyl-6-N,4,7-trimethyl-9-(2-methylcyclohex-3-en-1-yl)-3-N-[(E)-2,3,3-trimethylbut-1-enyl]dec-8-ene-3,6-diamine
SMILESCCC(N/C=C(\C)C(C)(C)C)C(C)(CC)CC(NC)C(C)/C=C(\C)C1CCC=CC1C
InChIInChI=1S/C29H54N2/c1-12-27(31-20-24(6)28(7,8)9)29(10,13-2)19-26(30-11)23(5)18-22(4)25-17-15-14-16-21(25)3/h14,16,18,20-21,23,25-27,30-31H,12-13,15,17,19H2,1-11H3/b22-18+,24-20+
InChIKeyOGZLZFSZFLDMHZ-AXLVWYRQSA-N
MW430.77 g/mol
LogP7.88
Rot. Bonds11

About (E)-4-ethyl-6-N,4,7-trimethyl-9-(2-methylcyclohex-3-en-1-yl)-3-N-[(E)-2,3,3-trimethylbut-1-enyl]dec-8-ene-3,6-diamine

(E)-4-ethyl-6-N,4,7-trimethyl-9-(2-methylcyclohex-3-en-1-yl)-3-N-[(E)-2,3,3-trimethylbut-1-enyl]dec-8-ene-3,6-diamine (PubChem CID 170127956) has the molecular formula C29H54N2 and a molecular weight of 430.77 g/mol. Its IUPAC name is (E)-4-ethyl-6-N,4,7-trimethyl-9-(2-methylcyclohex-3-en-1-yl)-3-N-[(E)-2,3,3-trimethylbut-1-enyl]dec-8-ene-3,6-diamine.

Molecular Properties

Compound Name(E)-4-ethyl-6-N,4,7-trimethyl-9-(2-methylcyclohex-3-en-1-yl)-3-N-[(E)-2,3,3-trimethylbut-1-enyl]dec-8-ene-3,6-diamine
PubChem CID170127956
Molecular FormulaC29H54N2
Molecular Weight430.77 g/mol
Exact Mass430.43
IUPAC Name(E)-4-ethyl-6-N,4,7-trimethyl-9-(2-methylcyclohex-3-en-1-yl)-3-N-[(E)-2,3,3-trimethylbut-1-enyl]dec-8-ene-3,6-diamine
SMILESCCC(N/C=C(\C)C(C)(C)C)C(C)(CC)CC(NC)C(C)/C=C(\C)C1CCC=CC1C
InChIInChI=1S/C29H54N2/c1-12-27(31-20-24(6)28(7,8)9)29(10,13-2)19-26(30-11)23(5)18-22(4)25-17-15-14-16-21(25)3/h14,16,18,20-21,23,25-27,30-31H,12-13,15,17,19H2,1-11H3/b22-18+,24-20+
InChIKeyOGZLZFSZFLDMHZ-AXLVWYRQSA-N
XLogP7.88
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.77
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (E)-4-ethyl-6-N,4,7-trimethyl-9-(2-methylcyclohex-3-en-1-yl)-3-N-[(E)-2,3,3-trimethylbut-1-enyl]dec-8-ene-3,6-diamine?
The IUPAC name of (E)-4-ethyl-6-N,4,7-trimethyl-9-(2-methylcyclohex-3-en-1-yl)-3-N-[(E)-2,3,3-trimethylbut-1-enyl]dec-8-ene-3,6-diamine (CID 170127956) is (E)-4-ethyl-6-N,4,7-trimethyl-9-(2-methylcyclohex-3-en-1-yl)-3-N-[(E)-2,3,3-trimethylbut-1-enyl]dec-8-ene-3,6-diamine.
What is the SMILES notation for (E)-4-ethyl-6-N,4,7-trimethyl-9-(2-methylcyclohex-3-en-1-yl)-3-N-[(E)-2,3,3-trimethylbut-1-enyl]dec-8-ene-3,6-diamine?
The canonical SMILES for (E)-4-ethyl-6-N,4,7-trimethyl-9-(2-methylcyclohex-3-en-1-yl)-3-N-[(E)-2,3,3-trimethylbut-1-enyl]dec-8-ene-3,6-diamine is CCC(N/C=C(\C)C(C)(C)C)C(C)(CC)CC(NC)C(C)/C=C(\C)C1CCC=CC1C.
What is the InChIKey of (E)-4-ethyl-6-N,4,7-trimethyl-9-(2-methylcyclohex-3-en-1-yl)-3-N-[(E)-2,3,3-trimethylbut-1-enyl]dec-8-ene-3,6-diamine?
The InChIKey is OGZLZFSZFLDMHZ-AXLVWYRQSA-N. The full InChI is InChI=1S/C29H54N2/c1-12-27(31-20-24(6)28(7,8)9)29(10,13-2)19-26(30-11)23(5)18-22(4)25-17-15-14-16-21(25)3/h14,16,18,20-21,23,25-27,30-31H,12-13,15,17,19H2,1-11H3/b22-18+,24-20+.
What are the key properties of (E)-4-ethyl-6-N,4,7-trimethyl-9-(2-methylcyclohex-3-en-1-yl)-3-N-[(E)-2,3,3-trimethylbut-1-enyl]dec-8-ene-3,6-diamine?
(E)-4-ethyl-6-N,4,7-trimethyl-9-(2-methylcyclohex-3-en-1-yl)-3-N-[(E)-2,3,3-trimethylbut-1-enyl]dec-8-ene-3,6-diamine has a molecular weight of 430.77 g/mol, XLogP of 7.88, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-ethyl-6-N,4,7-trimethyl-9-(2-methylcyclohex-3-en-1-yl)-3-N-[(E)-2,3,3-trimethylbut-1-enyl]dec-8-ene-3,6-diamine is sourced from PubChem (CID 170127956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).