(1Z,3Z)-2-[[(4Z)-4-[(Z)-3-aminoprop-2-enylidene]-5-methylidene-1H-pyrrol-3-yl]methyl]-5-N-[(3E,5E)-6-chloro-4-fluoroocta-3,5,7-trienyl]hexa-1,3,5-triene-1,5-diamine

C23H28ClFN4 — CID 89270695

IUPAC(1Z,3Z)-2-[[(4Z)-4-[(Z)-3-aminoprop-2-enylidene]-5-methylidene-1H-pyrrol-3-yl]methyl]-5-N-[(3E,5E)-6-chloro-4-fluoroocta-3,5,7-trienyl]hexa-1,3,5-triene-1,5-diamine
SMILESC=C/C(Cl)=C\C(F)=C/CCNC(=C)/C=C\C(=C/N)Cc1c[nH]c(=C)/c1=C\C=C/N
InChIInChI=1S/C23H28ClFN4/c1-4-21(24)14-22(25)7-6-12-28-17(2)9-10-19(15-27)13-20-16-29-18(3)23(20)8-5-11-26/h4-5,7-11,14-16,28-29H,1-3,6,12-13,26-27H2/b10-9-,11-5-,19-15+,21-14+,22-7+,23-8+
InChIKeyKZQBUZHNHDGIIX-SNSDIIGRSA-N
MW414.96 g/mol
LogP3.27
Rot. Bonds11

About (1Z,3Z)-2-[[(4Z)-4-[(Z)-3-aminoprop-2-enylidene]-5-methylidene-1H-pyrrol-3-yl]methyl]-5-N-[(3E,5E)-6-chloro-4-fluoroocta-3,5,7-trienyl]hexa-1,3,5-triene-1,5-diamine

(1Z,3Z)-2-[[(4Z)-4-[(Z)-3-aminoprop-2-enylidene]-5-methylidene-1H-pyrrol-3-yl]methyl]-5-N-[(3E,5E)-6-chloro-4-fluoroocta-3,5,7-trienyl]hexa-1,3,5-triene-1,5-diamine (PubChem CID 89270695) has the molecular formula C23H28ClFN4 and a molecular weight of 414.96 g/mol. Its IUPAC name is (1Z,3Z)-2-[[(4Z)-4-[(Z)-3-aminoprop-2-enylidene]-5-methylidene-1H-pyrrol-3-yl]methyl]-5-N-[(3E,5E)-6-chloro-4-fluoroocta-3,5,7-trienyl]hexa-1,3,5-triene-1,5-diamine.

Molecular Properties

Compound Name(1Z,3Z)-2-[[(4Z)-4-[(Z)-3-aminoprop-2-enylidene]-5-methylidene-1H-pyrrol-3-yl]methyl]-5-N-[(3E,5E)-6-chloro-4-fluoroocta-3,5,7-trienyl]hexa-1,3,5-triene-1,5-diamine
PubChem CID89270695
Molecular FormulaC23H28ClFN4
Molecular Weight414.96 g/mol
Exact Mass414.20
IUPAC Name(1Z,3Z)-2-[[(4Z)-4-[(Z)-3-aminoprop-2-enylidene]-5-methylidene-1H-pyrrol-3-yl]methyl]-5-N-[(3E,5E)-6-chloro-4-fluoroocta-3,5,7-trienyl]hexa-1,3,5-triene-1,5-diamine
SMILESC=C/C(Cl)=C\C(F)=C/CCNC(=C)/C=C\C(=C/N)Cc1c[nH]c(=C)/c1=C\C=C/N
InChIInChI=1S/C23H28ClFN4/c1-4-21(24)14-22(25)7-6-12-28-17(2)9-10-19(15-27)13-20-16-29-18(3)23(20)8-5-11-26/h4-5,7-11,14-16,28-29H,1-3,6,12-13,26-27H2/b10-9-,11-5-,19-15+,21-14+,22-7+,23-8+
InChIKeyKZQBUZHNHDGIIX-SNSDIIGRSA-N
XLogP3.27
TPSA79.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1Z,3Z)-2-[[(4Z)-4-[(Z)-3-aminoprop-2-enylidene]-5-methylidene-1H-pyrrol-3-yl]methyl]-5-N-[(3E,5E)-6-chloro-4-fluoroocta-3,5,7-trienyl]hexa-1,3,5-triene-1,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-2-[[(4Z)-4-[(Z)-3-aminoprop-2-enylidene]-5-methylidene-1H-pyrrol-3-yl]methyl]-5-N-[(3E,5E)-6-chloro-4-fluoroocta-3,5,7-trienyl]hexa-1,3,5-triene-1,5-diamine?
The IUPAC name of (1Z,3Z)-2-[[(4Z)-4-[(Z)-3-aminoprop-2-enylidene]-5-methylidene-1H-pyrrol-3-yl]methyl]-5-N-[(3E,5E)-6-chloro-4-fluoroocta-3,5,7-trienyl]hexa-1,3,5-triene-1,5-diamine (CID 89270695) is (1Z,3Z)-2-[[(4Z)-4-[(Z)-3-aminoprop-2-enylidene]-5-methylidene-1H-pyrrol-3-yl]methyl]-5-N-[(3E,5E)-6-chloro-4-fluoroocta-3,5,7-trienyl]hexa-1,3,5-triene-1,5-diamine.
What is the SMILES notation for (1Z,3Z)-2-[[(4Z)-4-[(Z)-3-aminoprop-2-enylidene]-5-methylidene-1H-pyrrol-3-yl]methyl]-5-N-[(3E,5E)-6-chloro-4-fluoroocta-3,5,7-trienyl]hexa-1,3,5-triene-1,5-diamine?
The canonical SMILES for (1Z,3Z)-2-[[(4Z)-4-[(Z)-3-aminoprop-2-enylidene]-5-methylidene-1H-pyrrol-3-yl]methyl]-5-N-[(3E,5E)-6-chloro-4-fluoroocta-3,5,7-trienyl]hexa-1,3,5-triene-1,5-diamine is C=C/C(Cl)=C\C(F)=C/CCNC(=C)/C=C\C(=C/N)Cc1c[nH]c(=C)/c1=C\C=C/N.
What is the InChIKey of (1Z,3Z)-2-[[(4Z)-4-[(Z)-3-aminoprop-2-enylidene]-5-methylidene-1H-pyrrol-3-yl]methyl]-5-N-[(3E,5E)-6-chloro-4-fluoroocta-3,5,7-trienyl]hexa-1,3,5-triene-1,5-diamine?
The InChIKey is KZQBUZHNHDGIIX-SNSDIIGRSA-N. The full InChI is InChI=1S/C23H28ClFN4/c1-4-21(24)14-22(25)7-6-12-28-17(2)9-10-19(15-27)13-20-16-29-18(3)23(20)8-5-11-26/h4-5,7-11,14-16,28-29H,1-3,6,12-13,26-27H2/b10-9-,11-5-,19-15+,21-14+,22-7+,23-8+.
What are the key properties of (1Z,3Z)-2-[[(4Z)-4-[(Z)-3-aminoprop-2-enylidene]-5-methylidene-1H-pyrrol-3-yl]methyl]-5-N-[(3E,5E)-6-chloro-4-fluoroocta-3,5,7-trienyl]hexa-1,3,5-triene-1,5-diamine?
(1Z,3Z)-2-[[(4Z)-4-[(Z)-3-aminoprop-2-enylidene]-5-methylidene-1H-pyrrol-3-yl]methyl]-5-N-[(3E,5E)-6-chloro-4-fluoroocta-3,5,7-trienyl]hexa-1,3,5-triene-1,5-diamine has a molecular weight of 414.96 g/mol, XLogP of 3.27, 11 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-2-[[(4Z)-4-[(Z)-3-aminoprop-2-enylidene]-5-methylidene-1H-pyrrol-3-yl]methyl]-5-N-[(3E,5E)-6-chloro-4-fluoroocta-3,5,7-trienyl]hexa-1,3,5-triene-1,5-diamine is sourced from PubChem (CID 89270695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).