2-N-ethenyl-3-N-[(3E,4Z)-3-ethylidene-4-methylhepta-1,4-dien-2-yl]hex-1-ene-2,3-diamine

C18H30N2 — CID 126678821

IUPAC2-N-ethenyl-3-N-[(3E,4Z)-3-ethylidene-4-methylhepta-1,4-dien-2-yl]hex-1-ene-2,3-diamine
SMILESC=CNC(=C)C(CCC)NC(=C)C(=C/C)/C(C)=C\CC
InChIInChI=1S/C18H30N2/c1-8-12-14(5)17(10-3)15(6)20-18(13-9-2)16(7)19-11-4/h10-12,18-20H,4,6-9,13H2,1-3,5H3/b14-12-,17-10+
InChIKeyFGRDRTRBIABWPW-BNDDZXOOSA-N
MW274.45 g/mol
LogP4.81
Rot. Bonds10

About 2-N-ethenyl-3-N-[(3E,4Z)-3-ethylidene-4-methylhepta-1,4-dien-2-yl]hex-1-ene-2,3-diamine

2-N-ethenyl-3-N-[(3E,4Z)-3-ethylidene-4-methylhepta-1,4-dien-2-yl]hex-1-ene-2,3-diamine (PubChem CID 126678821) has the molecular formula C18H30N2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 2-N-ethenyl-3-N-[(3E,4Z)-3-ethylidene-4-methylhepta-1,4-dien-2-yl]hex-1-ene-2,3-diamine.

Molecular Properties

Compound Name2-N-ethenyl-3-N-[(3E,4Z)-3-ethylidene-4-methylhepta-1,4-dien-2-yl]hex-1-ene-2,3-diamine
PubChem CID126678821
Molecular FormulaC18H30N2
Molecular Weight274.45 g/mol
Exact Mass274.24
IUPAC Name2-N-ethenyl-3-N-[(3E,4Z)-3-ethylidene-4-methylhepta-1,4-dien-2-yl]hex-1-ene-2,3-diamine
SMILESC=CNC(=C)C(CCC)NC(=C)C(=C/C)/C(C)=C\CC
InChIInChI=1S/C18H30N2/c1-8-12-14(5)17(10-3)15(6)20-18(13-9-2)16(7)19-11-4/h10-12,18-20H,4,6-9,13H2,1-3,5H3/b14-12-,17-10+
InChIKeyFGRDRTRBIABWPW-BNDDZXOOSA-N
XLogP4.81
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-ethenyl-3-N-[(3E,4Z)-3-ethylidene-4-methylhepta-1,4-dien-2-yl]hex-1-ene-2,3-diamine?
The IUPAC name of 2-N-ethenyl-3-N-[(3E,4Z)-3-ethylidene-4-methylhepta-1,4-dien-2-yl]hex-1-ene-2,3-diamine (CID 126678821) is 2-N-ethenyl-3-N-[(3E,4Z)-3-ethylidene-4-methylhepta-1,4-dien-2-yl]hex-1-ene-2,3-diamine.
What is the SMILES notation for 2-N-ethenyl-3-N-[(3E,4Z)-3-ethylidene-4-methylhepta-1,4-dien-2-yl]hex-1-ene-2,3-diamine?
The canonical SMILES for 2-N-ethenyl-3-N-[(3E,4Z)-3-ethylidene-4-methylhepta-1,4-dien-2-yl]hex-1-ene-2,3-diamine is C=CNC(=C)C(CCC)NC(=C)C(=C/C)/C(C)=C\CC.
What is the InChIKey of 2-N-ethenyl-3-N-[(3E,4Z)-3-ethylidene-4-methylhepta-1,4-dien-2-yl]hex-1-ene-2,3-diamine?
The InChIKey is FGRDRTRBIABWPW-BNDDZXOOSA-N. The full InChI is InChI=1S/C18H30N2/c1-8-12-14(5)17(10-3)15(6)20-18(13-9-2)16(7)19-11-4/h10-12,18-20H,4,6-9,13H2,1-3,5H3/b14-12-,17-10+.
What are the key properties of 2-N-ethenyl-3-N-[(3E,4Z)-3-ethylidene-4-methylhepta-1,4-dien-2-yl]hex-1-ene-2,3-diamine?
2-N-ethenyl-3-N-[(3E,4Z)-3-ethylidene-4-methylhepta-1,4-dien-2-yl]hex-1-ene-2,3-diamine has a molecular weight of 274.45 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethenyl-3-N-[(3E,4Z)-3-ethylidene-4-methylhepta-1,4-dien-2-yl]hex-1-ene-2,3-diamine is sourced from PubChem (CID 126678821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).