(1Z)-2-N-[3-[[(2Z)-3-ethylpenta-2,4-dienylidene]amino]propyl]-3-methyl-2-N-propylbuta-1,3-diene-1,2-diamine

C18H31N3 — CID 166904451

IUPAC(1Z)-2-N-[3-[[(2Z)-3-ethylpenta-2,4-dienylidene]amino]propyl]-3-methyl-2-N-propylbuta-1,3-diene-1,2-diamine
SMILESC=C/C(=C\C=N\CCCN(CCC)/C(=C\N)C(=C)C)CC
InChIInChI=1S/C18H31N3/c1-6-13-21(18(15-19)16(4)5)14-9-11-20-12-10-17(7-2)8-3/h7,10,12,15H,2,4,6,8-9,11,13-14,19H2,1,3,5H3/b17-10+,18-15-,20-12+
InChIKeyZMGGCSSIBZIEJB-CFDUIFPWSA-N
MW289.47 g/mol
LogP4.06
Rot. Bonds11

About (1Z)-2-N-[3-[[(2Z)-3-ethylpenta-2,4-dienylidene]amino]propyl]-3-methyl-2-N-propylbuta-1,3-diene-1,2-diamine

(1Z)-2-N-[3-[[(2Z)-3-ethylpenta-2,4-dienylidene]amino]propyl]-3-methyl-2-N-propylbuta-1,3-diene-1,2-diamine (PubChem CID 166904451) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is (1Z)-2-N-[3-[[(2Z)-3-ethylpenta-2,4-dienylidene]amino]propyl]-3-methyl-2-N-propylbuta-1,3-diene-1,2-diamine.

Molecular Properties

Compound Name(1Z)-2-N-[3-[[(2Z)-3-ethylpenta-2,4-dienylidene]amino]propyl]-3-methyl-2-N-propylbuta-1,3-diene-1,2-diamine
PubChem CID166904451
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC Name(1Z)-2-N-[3-[[(2Z)-3-ethylpenta-2,4-dienylidene]amino]propyl]-3-methyl-2-N-propylbuta-1,3-diene-1,2-diamine
SMILESC=C/C(=C\C=N\CCCN(CCC)/C(=C\N)C(=C)C)CC
InChIInChI=1S/C18H31N3/c1-6-13-21(18(15-19)16(4)5)14-9-11-20-12-10-17(7-2)8-3/h7,10,12,15H,2,4,6,8-9,11,13-14,19H2,1,3,5H3/b17-10+,18-15-,20-12+
InChIKeyZMGGCSSIBZIEJB-CFDUIFPWSA-N
XLogP4.06
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z)-2-N-[3-[[(2Z)-3-ethylpenta-2,4-dienylidene]amino]propyl]-3-methyl-2-N-propylbuta-1,3-diene-1,2-diamine?
The IUPAC name of (1Z)-2-N-[3-[[(2Z)-3-ethylpenta-2,4-dienylidene]amino]propyl]-3-methyl-2-N-propylbuta-1,3-diene-1,2-diamine (CID 166904451) is (1Z)-2-N-[3-[[(2Z)-3-ethylpenta-2,4-dienylidene]amino]propyl]-3-methyl-2-N-propylbuta-1,3-diene-1,2-diamine.
What is the SMILES notation for (1Z)-2-N-[3-[[(2Z)-3-ethylpenta-2,4-dienylidene]amino]propyl]-3-methyl-2-N-propylbuta-1,3-diene-1,2-diamine?
The canonical SMILES for (1Z)-2-N-[3-[[(2Z)-3-ethylpenta-2,4-dienylidene]amino]propyl]-3-methyl-2-N-propylbuta-1,3-diene-1,2-diamine is C=C/C(=C\C=N\CCCN(CCC)/C(=C\N)C(=C)C)CC.
What is the InChIKey of (1Z)-2-N-[3-[[(2Z)-3-ethylpenta-2,4-dienylidene]amino]propyl]-3-methyl-2-N-propylbuta-1,3-diene-1,2-diamine?
The InChIKey is ZMGGCSSIBZIEJB-CFDUIFPWSA-N. The full InChI is InChI=1S/C18H31N3/c1-6-13-21(18(15-19)16(4)5)14-9-11-20-12-10-17(7-2)8-3/h7,10,12,15H,2,4,6,8-9,11,13-14,19H2,1,3,5H3/b17-10+,18-15-,20-12+.
What are the key properties of (1Z)-2-N-[3-[[(2Z)-3-ethylpenta-2,4-dienylidene]amino]propyl]-3-methyl-2-N-propylbuta-1,3-diene-1,2-diamine?
(1Z)-2-N-[3-[[(2Z)-3-ethylpenta-2,4-dienylidene]amino]propyl]-3-methyl-2-N-propylbuta-1,3-diene-1,2-diamine has a molecular weight of 289.47 g/mol, XLogP of 4.06, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-N-[3-[[(2Z)-3-ethylpenta-2,4-dienylidene]amino]propyl]-3-methyl-2-N-propylbuta-1,3-diene-1,2-diamine is sourced from PubChem (CID 166904451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).