(2E,4E)-7-[(4Z,5E)-4-(aminomethylidene)-5-prop-2-ynylidene-1H-pyrrol-2-yl]-N,N,5-trimethylhepta-2,4-dien-6-yn-2-amine

C18H21N3 — CID 155197719

IUPAC(2E,4E)-7-[(4Z,5E)-4-(aminomethylidene)-5-prop-2-ynylidene-1H-pyrrol-2-yl]-N,N,5-trimethylhepta-2,4-dien-6-yn-2-amine
SMILESC#C/C=c1/[nH]c(C#C/C(C)=C/C=C(\C)N(C)C)c/c1=C/N
InChIInChI=1S/C18H21N3/c1-6-7-18-16(13-19)12-17(20-18)11-9-14(2)8-10-15(3)21(4)5/h1,7-8,10,12-13,20H,19H2,2-5H3/b14-8+,15-10+,16-13-,18-7+
InChIKeyGGQQAOOKQHEKON-ZJZYIGHASA-N
MW279.39 g/mol
LogP0.89
Rot. Bonds2

About (2E,4E)-7-[(4Z,5E)-4-(aminomethylidene)-5-prop-2-ynylidene-1H-pyrrol-2-yl]-N,N,5-trimethylhepta-2,4-dien-6-yn-2-amine

(2E,4E)-7-[(4Z,5E)-4-(aminomethylidene)-5-prop-2-ynylidene-1H-pyrrol-2-yl]-N,N,5-trimethylhepta-2,4-dien-6-yn-2-amine (PubChem CID 155197719) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is (2E,4E)-7-[(4Z,5E)-4-(aminomethylidene)-5-prop-2-ynylidene-1H-pyrrol-2-yl]-N,N,5-trimethylhepta-2,4-dien-6-yn-2-amine.

Molecular Properties

Compound Name(2E,4E)-7-[(4Z,5E)-4-(aminomethylidene)-5-prop-2-ynylidene-1H-pyrrol-2-yl]-N,N,5-trimethylhepta-2,4-dien-6-yn-2-amine
PubChem CID155197719
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name(2E,4E)-7-[(4Z,5E)-4-(aminomethylidene)-5-prop-2-ynylidene-1H-pyrrol-2-yl]-N,N,5-trimethylhepta-2,4-dien-6-yn-2-amine
SMILESC#C/C=c1/[nH]c(C#C/C(C)=C/C=C(\C)N(C)C)c/c1=C/N
InChIInChI=1S/C18H21N3/c1-6-7-18-16(13-19)12-17(20-18)11-9-14(2)8-10-15(3)21(4)5/h1,7-8,10,12-13,20H,19H2,2-5H3/b14-8+,15-10+,16-13-,18-7+
InChIKeyGGQQAOOKQHEKON-ZJZYIGHASA-N
XLogP0.89
TPSA45.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,4E)-7-[(4Z,5E)-4-(aminomethylidene)-5-prop-2-ynylidene-1H-pyrrol-2-yl]-N,N,5-trimethylhepta-2,4-dien-6-yn-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-7-[(4Z,5E)-4-(aminomethylidene)-5-prop-2-ynylidene-1H-pyrrol-2-yl]-N,N,5-trimethylhepta-2,4-dien-6-yn-2-amine?
The IUPAC name of (2E,4E)-7-[(4Z,5E)-4-(aminomethylidene)-5-prop-2-ynylidene-1H-pyrrol-2-yl]-N,N,5-trimethylhepta-2,4-dien-6-yn-2-amine (CID 155197719) is (2E,4E)-7-[(4Z,5E)-4-(aminomethylidene)-5-prop-2-ynylidene-1H-pyrrol-2-yl]-N,N,5-trimethylhepta-2,4-dien-6-yn-2-amine.
What is the SMILES notation for (2E,4E)-7-[(4Z,5E)-4-(aminomethylidene)-5-prop-2-ynylidene-1H-pyrrol-2-yl]-N,N,5-trimethylhepta-2,4-dien-6-yn-2-amine?
The canonical SMILES for (2E,4E)-7-[(4Z,5E)-4-(aminomethylidene)-5-prop-2-ynylidene-1H-pyrrol-2-yl]-N,N,5-trimethylhepta-2,4-dien-6-yn-2-amine is C#C/C=c1/[nH]c(C#C/C(C)=C/C=C(\C)N(C)C)c/c1=C/N.
What is the InChIKey of (2E,4E)-7-[(4Z,5E)-4-(aminomethylidene)-5-prop-2-ynylidene-1H-pyrrol-2-yl]-N,N,5-trimethylhepta-2,4-dien-6-yn-2-amine?
The InChIKey is GGQQAOOKQHEKON-ZJZYIGHASA-N. The full InChI is InChI=1S/C18H21N3/c1-6-7-18-16(13-19)12-17(20-18)11-9-14(2)8-10-15(3)21(4)5/h1,7-8,10,12-13,20H,19H2,2-5H3/b14-8+,15-10+,16-13-,18-7+.
What are the key properties of (2E,4E)-7-[(4Z,5E)-4-(aminomethylidene)-5-prop-2-ynylidene-1H-pyrrol-2-yl]-N,N,5-trimethylhepta-2,4-dien-6-yn-2-amine?
(2E,4E)-7-[(4Z,5E)-4-(aminomethylidene)-5-prop-2-ynylidene-1H-pyrrol-2-yl]-N,N,5-trimethylhepta-2,4-dien-6-yn-2-amine has a molecular weight of 279.39 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-7-[(4Z,5E)-4-(aminomethylidene)-5-prop-2-ynylidene-1H-pyrrol-2-yl]-N,N,5-trimethylhepta-2,4-dien-6-yn-2-amine is sourced from PubChem (CID 155197719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).