(Z)-N'-methyl-N'-[3-[2-[(4-pyrrol-1-ylphenyl)diazenyl]pyridin-1-ium-1-yl]propyl]-N-[3-[3-[(4-pyrrol-1-ylphenyl)diazenyl]pyridin-1-ium-1-yl]propyl]ethene-1,2-diamine

C39H42N10+2 — CID 143242860

IUPAC(Z)-N'-methyl-N'-[3-[2-[(4-pyrrol-1-ylphenyl)diazenyl]pyridin-1-ium-1-yl]propyl]-N-[3-[3-[(4-pyrrol-1-ylphenyl)diazenyl]pyridin-1-ium-1-yl]propyl]ethene-1,2-diamine
SMILESCN(/C=C\NCCC[n+]1cccc(/N=N/c2ccc(-n3cccc3)cc2)c1)CCC[n+]1ccccc1/N=N/c1ccc(-n2cccc2)cc1
InChIInChI=1S/C39H42N10/c1-45(23-10-31-49-30-3-2-12-39(49)44-42-35-15-19-38(20-16-35)48-28-6-7-29-48)32-22-40-21-9-25-46-24-8-11-36(33-46)43-41-34-13-17-37(18-14-34)47-26-4-5-27-47/h2-8,11-20,22,24,26-30,32-33,40H,9-10,21,23,25,31H2,1H3/q+2/b32-22-,43-41+
InChIKeyITHHYEHAJJWUGX-DWQBHGABSA-N
MW650.84 g/mol
LogP8.15
Rot. Bonds16

About (Z)-N'-methyl-N'-[3-[2-[(4-pyrrol-1-ylphenyl)diazenyl]pyridin-1-ium-1-yl]propyl]-N-[3-[3-[(4-pyrrol-1-ylphenyl)diazenyl]pyridin-1-ium-1-yl]propyl]ethene-1,2-diamine

(Z)-N'-methyl-N'-[3-[2-[(4-pyrrol-1-ylphenyl)diazenyl]pyridin-1-ium-1-yl]propyl]-N-[3-[3-[(4-pyrrol-1-ylphenyl)diazenyl]pyridin-1-ium-1-yl]propyl]ethene-1,2-diamine (PubChem CID 143242860) has the molecular formula C39H42N10+2 and a molecular weight of 650.84 g/mol. Its IUPAC name is (Z)-N'-methyl-N'-[3-[2-[(4-pyrrol-1-ylphenyl)diazenyl]pyridin-1-ium-1-yl]propyl]-N-[3-[3-[(4-pyrrol-1-ylphenyl)diazenyl]pyridin-1-ium-1-yl]propyl]ethene-1,2-diamine.

Molecular Properties

Compound Name(Z)-N'-methyl-N'-[3-[2-[(4-pyrrol-1-ylphenyl)diazenyl]pyridin-1-ium-1-yl]propyl]-N-[3-[3-[(4-pyrrol-1-ylphenyl)diazenyl]pyridin-1-ium-1-yl]propyl]ethene-1,2-diamine
PubChem CID143242860
Molecular FormulaC39H42N10+2
Molecular Weight650.84 g/mol
Exact Mass650.36
IUPAC Name(Z)-N'-methyl-N'-[3-[2-[(4-pyrrol-1-ylphenyl)diazenyl]pyridin-1-ium-1-yl]propyl]-N-[3-[3-[(4-pyrrol-1-ylphenyl)diazenyl]pyridin-1-ium-1-yl]propyl]ethene-1,2-diamine
SMILESCN(/C=C\NCCC[n+]1cccc(/N=N/c2ccc(-n3cccc3)cc2)c1)CCC[n+]1ccccc1/N=N/c1ccc(-n2cccc2)cc1
InChIInChI=1S/C39H42N10/c1-45(23-10-31-49-30-3-2-12-39(49)44-42-35-15-19-38(20-16-35)48-28-6-7-29-48)32-22-40-21-9-25-46-24-8-11-36(33-46)43-41-34-13-17-37(18-14-34)47-26-4-5-27-47/h2-8,11-20,22,24,26-30,32-33,40H,9-10,21,23,25,31H2,1H3/q+2/b32-22-,43-41+
InChIKeyITHHYEHAJJWUGX-DWQBHGABSA-N
XLogP8.15
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.84
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (Z)-N'-methyl-N'-[3-[2-[(4-pyrrol-1-ylphenyl)diazenyl]pyridin-1-ium-1-yl]propyl]-N-[3-[3-[(4-pyrrol-1-ylphenyl)diazenyl]pyridin-1-ium-1-yl]propyl]ethene-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-N'-methyl-N'-[3-[2-[(4-pyrrol-1-ylphenyl)diazenyl]pyridin-1-ium-1-yl]propyl]-N-[3-[3-[(4-pyrrol-1-ylphenyl)diazenyl]pyridin-1-ium-1-yl]propyl]ethene-1,2-diamine?
The IUPAC name of (Z)-N'-methyl-N'-[3-[2-[(4-pyrrol-1-ylphenyl)diazenyl]pyridin-1-ium-1-yl]propyl]-N-[3-[3-[(4-pyrrol-1-ylphenyl)diazenyl]pyridin-1-ium-1-yl]propyl]ethene-1,2-diamine (CID 143242860) is (Z)-N'-methyl-N'-[3-[2-[(4-pyrrol-1-ylphenyl)diazenyl]pyridin-1-ium-1-yl]propyl]-N-[3-[3-[(4-pyrrol-1-ylphenyl)diazenyl]pyridin-1-ium-1-yl]propyl]ethene-1,2-diamine.
What is the SMILES notation for (Z)-N'-methyl-N'-[3-[2-[(4-pyrrol-1-ylphenyl)diazenyl]pyridin-1-ium-1-yl]propyl]-N-[3-[3-[(4-pyrrol-1-ylphenyl)diazenyl]pyridin-1-ium-1-yl]propyl]ethene-1,2-diamine?
The canonical SMILES for (Z)-N'-methyl-N'-[3-[2-[(4-pyrrol-1-ylphenyl)diazenyl]pyridin-1-ium-1-yl]propyl]-N-[3-[3-[(4-pyrrol-1-ylphenyl)diazenyl]pyridin-1-ium-1-yl]propyl]ethene-1,2-diamine is CN(/C=C\NCCC[n+]1cccc(/N=N/c2ccc(-n3cccc3)cc2)c1)CCC[n+]1ccccc1/N=N/c1ccc(-n2cccc2)cc1.
What is the InChIKey of (Z)-N'-methyl-N'-[3-[2-[(4-pyrrol-1-ylphenyl)diazenyl]pyridin-1-ium-1-yl]propyl]-N-[3-[3-[(4-pyrrol-1-ylphenyl)diazenyl]pyridin-1-ium-1-yl]propyl]ethene-1,2-diamine?
The InChIKey is ITHHYEHAJJWUGX-DWQBHGABSA-N. The full InChI is InChI=1S/C39H42N10/c1-45(23-10-31-49-30-3-2-12-39(49)44-42-35-15-19-38(20-16-35)48-28-6-7-29-48)32-22-40-21-9-25-46-24-8-11-36(33-46)43-41-34-13-17-37(18-14-34)47-26-4-5-27-47/h2-8,11-20,22,24,26-30,32-33,40H,9-10,21,23,25,31H2,1H3/q+2/b32-22-,43-41+.
What are the key properties of (Z)-N'-methyl-N'-[3-[2-[(4-pyrrol-1-ylphenyl)diazenyl]pyridin-1-ium-1-yl]propyl]-N-[3-[3-[(4-pyrrol-1-ylphenyl)diazenyl]pyridin-1-ium-1-yl]propyl]ethene-1,2-diamine?
(Z)-N'-methyl-N'-[3-[2-[(4-pyrrol-1-ylphenyl)diazenyl]pyridin-1-ium-1-yl]propyl]-N-[3-[3-[(4-pyrrol-1-ylphenyl)diazenyl]pyridin-1-ium-1-yl]propyl]ethene-1,2-diamine has a molecular weight of 650.84 g/mol, XLogP of 8.15, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N'-methyl-N'-[3-[2-[(4-pyrrol-1-ylphenyl)diazenyl]pyridin-1-ium-1-yl]propyl]-N-[3-[3-[(4-pyrrol-1-ylphenyl)diazenyl]pyridin-1-ium-1-yl]propyl]ethene-1,2-diamine is sourced from PubChem (CID 143242860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).