(1E,7Z)-3-ethyl-8-N-(1-fluoroethyl)-1-N,2,7-trimethyl-1-N-(2-methylpentyl)undeca-1,7-dien-9-yne-1,8-diamine

C24H43FN2 — CID 170064782

IUPAC(1E,7Z)-3-ethyl-8-N-(1-fluoroethyl)-1-N,2,7-trimethyl-1-N-(2-methylpentyl)undeca-1,7-dien-9-yne-1,8-diamine
SMILESCC#C/C(NC(C)F)=C(\C)CCCC(CC)/C(C)=C/N(C)CC(C)CCC
InChIInChI=1S/C24H43FN2/c1-9-13-19(4)17-27(8)18-21(6)23(11-3)16-12-15-20(5)24(14-10-2)26-22(7)25/h18-19,22-23,26H,9,11-13,15-17H2,1-8H3/b21-18+,24-20-
InChIKeyAJXYPQPAVYDNGF-OKNSNVGXSA-N
MW378.62 g/mol
LogP6.66
Rot. Bonds13

About (1E,7Z)-3-ethyl-8-N-(1-fluoroethyl)-1-N,2,7-trimethyl-1-N-(2-methylpentyl)undeca-1,7-dien-9-yne-1,8-diamine

(1E,7Z)-3-ethyl-8-N-(1-fluoroethyl)-1-N,2,7-trimethyl-1-N-(2-methylpentyl)undeca-1,7-dien-9-yne-1,8-diamine (PubChem CID 170064782) has the molecular formula C24H43FN2 and a molecular weight of 378.62 g/mol. Its IUPAC name is (1E,7Z)-3-ethyl-8-N-(1-fluoroethyl)-1-N,2,7-trimethyl-1-N-(2-methylpentyl)undeca-1,7-dien-9-yne-1,8-diamine.

Molecular Properties

Compound Name(1E,7Z)-3-ethyl-8-N-(1-fluoroethyl)-1-N,2,7-trimethyl-1-N-(2-methylpentyl)undeca-1,7-dien-9-yne-1,8-diamine
PubChem CID170064782
Molecular FormulaC24H43FN2
Molecular Weight378.62 g/mol
Exact Mass378.34
IUPAC Name(1E,7Z)-3-ethyl-8-N-(1-fluoroethyl)-1-N,2,7-trimethyl-1-N-(2-methylpentyl)undeca-1,7-dien-9-yne-1,8-diamine
SMILESCC#C/C(NC(C)F)=C(\C)CCCC(CC)/C(C)=C/N(C)CC(C)CCC
InChIInChI=1S/C24H43FN2/c1-9-13-19(4)17-27(8)18-21(6)23(11-3)16-12-15-20(5)24(14-10-2)26-22(7)25/h18-19,22-23,26H,9,11-13,15-17H2,1-8H3/b21-18+,24-20-
InChIKeyAJXYPQPAVYDNGF-OKNSNVGXSA-N
XLogP6.66
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.62
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,7Z)-3-ethyl-8-N-(1-fluoroethyl)-1-N,2,7-trimethyl-1-N-(2-methylpentyl)undeca-1,7-dien-9-yne-1,8-diamine?
The IUPAC name of (1E,7Z)-3-ethyl-8-N-(1-fluoroethyl)-1-N,2,7-trimethyl-1-N-(2-methylpentyl)undeca-1,7-dien-9-yne-1,8-diamine (CID 170064782) is (1E,7Z)-3-ethyl-8-N-(1-fluoroethyl)-1-N,2,7-trimethyl-1-N-(2-methylpentyl)undeca-1,7-dien-9-yne-1,8-diamine.
What is the SMILES notation for (1E,7Z)-3-ethyl-8-N-(1-fluoroethyl)-1-N,2,7-trimethyl-1-N-(2-methylpentyl)undeca-1,7-dien-9-yne-1,8-diamine?
The canonical SMILES for (1E,7Z)-3-ethyl-8-N-(1-fluoroethyl)-1-N,2,7-trimethyl-1-N-(2-methylpentyl)undeca-1,7-dien-9-yne-1,8-diamine is CC#C/C(NC(C)F)=C(\C)CCCC(CC)/C(C)=C/N(C)CC(C)CCC.
What is the InChIKey of (1E,7Z)-3-ethyl-8-N-(1-fluoroethyl)-1-N,2,7-trimethyl-1-N-(2-methylpentyl)undeca-1,7-dien-9-yne-1,8-diamine?
The InChIKey is AJXYPQPAVYDNGF-OKNSNVGXSA-N. The full InChI is InChI=1S/C24H43FN2/c1-9-13-19(4)17-27(8)18-21(6)23(11-3)16-12-15-20(5)24(14-10-2)26-22(7)25/h18-19,22-23,26H,9,11-13,15-17H2,1-8H3/b21-18+,24-20-.
What are the key properties of (1E,7Z)-3-ethyl-8-N-(1-fluoroethyl)-1-N,2,7-trimethyl-1-N-(2-methylpentyl)undeca-1,7-dien-9-yne-1,8-diamine?
(1E,7Z)-3-ethyl-8-N-(1-fluoroethyl)-1-N,2,7-trimethyl-1-N-(2-methylpentyl)undeca-1,7-dien-9-yne-1,8-diamine has a molecular weight of 378.62 g/mol, XLogP of 6.66, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,7Z)-3-ethyl-8-N-(1-fluoroethyl)-1-N,2,7-trimethyl-1-N-(2-methylpentyl)undeca-1,7-dien-9-yne-1,8-diamine is sourced from PubChem (CID 170064782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).