1-[4-[4-[1-amino-3-methylimino-3-[[6-(2-methylprop-1-enyl)pyrazin-4-ium-2-yl]amino]prop-1-en-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C28H30N5O2+ — CID 163633665

IUPAC1-[4-[4-[1-amino-3-methylimino-3-[[6-(2-methylprop-1-enyl)pyrazin-4-ium-2-yl]amino]prop-1-en-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESC/N=C(\Nc1c[nH+]cc(C=C(C)C)n1)C(=CN)c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1
InChIInChI=1S/C28H29N5O2/c1-18(2)14-23-16-31-17-25(32-23)33-26(30-3)24(15-29)21-6-4-19(5-7-21)20-8-10-22(11-9-20)28(12-13-28)27(34)35/h4-11,14-17H,12-13,29H2,1-3H3,(H,34,35)(H,30,32,33)/p+1
InChIKeyGTDMROWDSYSMPC-UHFFFAOYSA-O
MW468.58 g/mol
LogP4.54
Rot. Bonds7

About 1-[4-[4-[1-amino-3-methylimino-3-[[6-(2-methylprop-1-enyl)pyrazin-4-ium-2-yl]amino]prop-1-en-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[1-amino-3-methylimino-3-[[6-(2-methylprop-1-enyl)pyrazin-4-ium-2-yl]amino]prop-1-en-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 163633665) has the molecular formula C28H30N5O2+ and a molecular weight of 468.58 g/mol. Its IUPAC name is 1-[4-[4-[1-amino-3-methylimino-3-[[6-(2-methylprop-1-enyl)pyrazin-4-ium-2-yl]amino]prop-1-en-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[1-amino-3-methylimino-3-[[6-(2-methylprop-1-enyl)pyrazin-4-ium-2-yl]amino]prop-1-en-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID163633665
Molecular FormulaC28H30N5O2+
Molecular Weight468.58 g/mol
Exact Mass468.24
IUPAC Name1-[4-[4-[1-amino-3-methylimino-3-[[6-(2-methylprop-1-enyl)pyrazin-4-ium-2-yl]amino]prop-1-en-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESC/N=C(\Nc1c[nH+]cc(C=C(C)C)n1)C(=CN)c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1
InChIInChI=1S/C28H29N5O2/c1-18(2)14-23-16-31-17-25(32-23)33-26(30-3)24(15-29)21-6-4-19(5-7-21)20-8-10-22(11-9-20)28(12-13-28)27(34)35/h4-11,14-17H,12-13,29H2,1-3H3,(H,34,35)(H,30,32,33)/p+1
InChIKeyGTDMROWDSYSMPC-UHFFFAOYSA-O
XLogP4.54
TPSA114.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[4-[4-[1-amino-3-methylimino-3-[[6-(2-methylprop-1-enyl)pyrazin-4-ium-2-yl]amino]prop-1-en-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

methyl 1-[4-[6-[1-amino-3-[(6-cyclobutyloxypyrazin-2-yl)amino]-3-methyliminoprop-1-en-2-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate
CID 163554457
1-[4-[4-[4-(ethoxycarbonylamino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
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1-(4-aminophenyl)cyclopropane-1-carboxylic acid;hydrochloride
CID 155970614
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1-[4-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]phenyl]cyclopropane-1-carboxylic acid
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1-[4-[4-[1-methyl-5-(methylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
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CID 82039519
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CID 115912949

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-amino-3-methylimino-3-[[6-(2-methylprop-1-enyl)pyrazin-4-ium-2-yl]amino]prop-1-en-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[1-amino-3-methylimino-3-[[6-(2-methylprop-1-enyl)pyrazin-4-ium-2-yl]amino]prop-1-en-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 163633665) is 1-[4-[4-[1-amino-3-methylimino-3-[[6-(2-methylprop-1-enyl)pyrazin-4-ium-2-yl]amino]prop-1-en-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[1-amino-3-methylimino-3-[[6-(2-methylprop-1-enyl)pyrazin-4-ium-2-yl]amino]prop-1-en-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[1-amino-3-methylimino-3-[[6-(2-methylprop-1-enyl)pyrazin-4-ium-2-yl]amino]prop-1-en-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is C/N=C(\Nc1c[nH+]cc(C=C(C)C)n1)C(=CN)c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1.
What is the InChIKey of 1-[4-[4-[1-amino-3-methylimino-3-[[6-(2-methylprop-1-enyl)pyrazin-4-ium-2-yl]amino]prop-1-en-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is GTDMROWDSYSMPC-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H29N5O2/c1-18(2)14-23-16-31-17-25(32-23)33-26(30-3)24(15-29)21-6-4-19(5-7-21)20-8-10-22(11-9-20)28(12-13-28)27(34)35/h4-11,14-17H,12-13,29H2,1-3H3,(H,34,35)(H,30,32,33)/p+1.
What are the key properties of 1-[4-[4-[1-amino-3-methylimino-3-[[6-(2-methylprop-1-enyl)pyrazin-4-ium-2-yl]amino]prop-1-en-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[1-amino-3-methylimino-3-[[6-(2-methylprop-1-enyl)pyrazin-4-ium-2-yl]amino]prop-1-en-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 468.58 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1-amino-3-methylimino-3-[[6-(2-methylprop-1-enyl)pyrazin-4-ium-2-yl]amino]prop-1-en-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 163633665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).