4-aminobenzenecarboximidamide;5-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methylphenyl]-N-(cyclopropylmethyl)-6-methylpyridine-2-carboxamide;bis(carbon dioxide);2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-5-ethenyl-4-methylbenzoic acid;dihydrochloride

C59H63Cl2N9O9 — CID 157409330

IUPAC4-aminobenzenecarboximidamide;5-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methylphenyl]-N-(cyclopropylmethyl)-6-methylpyridine-2-carboxamide;bis(carbon dioxide);2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-5-ethenyl-4-methylbenzoic acid;dihydrochloride
SMILESC=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C)cc1C.Cl.Cl.O=C=O.O=C=O.[H]/N=C(\N)c1ccc(CC(=O)c2cc(C=C)c(C)cc2-c2ccc(C(=O)NCC3CC3)nc2C)cc1.[H]/N=C(\N)c1ccc(N)cc1
InChIInChI=1S/C29H30N4O2.C21H22N2O3.C7H9N3.2CO2.2ClH/c1-4-21-15-25(27(34)14-19-7-9-22(10-8-19)28(30)31)24(13-17(21)2)23-11-12-26(33-18(23)3)29(35)32-16-20-5-6-20;1-4-15-10-18(21(25)26)17(9-12(15)2)16-7-8-19(23-13(16)3)20(24)22-11-14-5-6-14;8-6-3-1-5(2-4-6)7(9)10;2*2-1-3;;/h4,7-13,15,20H,1,5-6,14,16H2,2-3H3,(H3,30,31)(H,32,35);4,7-10,14H,1,5-6,11H2,2-3H3,(H,22,24)(H,25,26);1-4H,8H2,(H3,9,10);;;2*1H
InChIKeyCHLDALCNXSTKGW-UHFFFAOYSA-N
MW1113.11 g/mol
LogP8.93
Rot. Bonds16

About 4-aminobenzenecarboximidamide;5-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methylphenyl]-N-(cyclopropylmethyl)-6-methylpyridine-2-carboxamide;bis(carbon dioxide);2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-5-ethenyl-4-methylbenzoic acid;dihydrochloride

4-aminobenzenecarboximidamide;5-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methylphenyl]-N-(cyclopropylmethyl)-6-methylpyridine-2-carboxamide;bis(carbon dioxide);2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-5-ethenyl-4-methylbenzoic acid;dihydrochloride (PubChem CID 157409330) has the molecular formula C59H63Cl2N9O9 and a molecular weight of 1113.11 g/mol. Its IUPAC name is 4-aminobenzenecarboximidamide;5-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methylphenyl]-N-(cyclopropylmethyl)-6-methylpyridine-2-carboxamide;bis(carbon dioxide);2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-5-ethenyl-4-methylbenzoic acid;dihydrochloride.

Molecular Properties

Compound Name4-aminobenzenecarboximidamide;5-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methylphenyl]-N-(cyclopropylmethyl)-6-methylpyridine-2-carboxamide;bis(carbon dioxide);2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-5-ethenyl-4-methylbenzoic acid;dihydrochloride
PubChem CID157409330
Molecular FormulaC59H63Cl2N9O9
Molecular Weight1113.11 g/mol
Exact Mass1111.41
IUPAC Name4-aminobenzenecarboximidamide;5-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methylphenyl]-N-(cyclopropylmethyl)-6-methylpyridine-2-carboxamide;bis(carbon dioxide);2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-5-ethenyl-4-methylbenzoic acid;dihydrochloride
SMILESC=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C)cc1C.Cl.Cl.O=C=O.O=C=O.[H]/N=C(\N)c1ccc(CC(=O)c2cc(C=C)c(C)cc2-c2ccc(C(=O)NCC3CC3)nc2C)cc1.[H]/N=C(\N)c1ccc(N)cc1
InChIInChI=1S/C29H30N4O2.C21H22N2O3.C7H9N3.2CO2.2ClH/c1-4-21-15-25(27(34)14-19-7-9-22(10-8-19)28(30)31)24(13-17(21)2)23-11-12-26(33-18(23)3)29(35)32-16-20-5-6-20;1-4-15-10-18(21(25)26)17(9-12(15)2)16-7-8-19(23-13(16)3)20(24)22-11-14-5-6-14;8-6-3-1-5(2-4-6)7(9)10;2*2-1-3;;/h4,7-13,15,20H,1,5-6,14,16H2,2-3H3,(H3,30,31)(H,32,35);4,7-10,14H,1,5-6,11H2,2-3H3,(H,22,24)(H,25,26);1-4H,8H2,(H3,9,10);;;2*1H
InChIKeyCHLDALCNXSTKGW-UHFFFAOYSA-N
XLogP8.93
TPSA332.39 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001113.11
LogP ≤ 58.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(4-Carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid
CID 22626407
6-((1-(Naphthalen-2-yl)ethyl)carbamoyl)picolinic acid
CID 139044290
6-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]pyridine-2-carboxylic acid
CID 139044291
[4-[2-[(4-Carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-3-carboxybenzoyl]-dimethyl-propylazanium
CID 22626490
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]benzoic acid
CID 18685274
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid
CID 18685275
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoic acid
CID 18685276
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]benzoic acid
CID 18685277
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid
CID 18685278
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid
CID 18685279
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoic acid
CID 18685280
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoate
CID 18685325

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzenecarboximidamide;5-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methylphenyl]-N-(cyclopropylmethyl)-6-methylpyridine-2-carboxamide;bis(carbon dioxide);2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-5-ethenyl-4-methylbenzoic acid;dihydrochloride?
The IUPAC name of 4-aminobenzenecarboximidamide;5-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methylphenyl]-N-(cyclopropylmethyl)-6-methylpyridine-2-carboxamide;bis(carbon dioxide);2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-5-ethenyl-4-methylbenzoic acid;dihydrochloride (CID 157409330) is 4-aminobenzenecarboximidamide;5-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methylphenyl]-N-(cyclopropylmethyl)-6-methylpyridine-2-carboxamide;bis(carbon dioxide);2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-5-ethenyl-4-methylbenzoic acid;dihydrochloride.
What is the SMILES notation for 4-aminobenzenecarboximidamide;5-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methylphenyl]-N-(cyclopropylmethyl)-6-methylpyridine-2-carboxamide;bis(carbon dioxide);2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-5-ethenyl-4-methylbenzoic acid;dihydrochloride?
The canonical SMILES for 4-aminobenzenecarboximidamide;5-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methylphenyl]-N-(cyclopropylmethyl)-6-methylpyridine-2-carboxamide;bis(carbon dioxide);2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-5-ethenyl-4-methylbenzoic acid;dihydrochloride is C=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C)cc1C.Cl.Cl.O=C=O.O=C=O.[H]/N=C(\N)c1ccc(CC(=O)c2cc(C=C)c(C)cc2-c2ccc(C(=O)NCC3CC3)nc2C)cc1.[H]/N=C(\N)c1ccc(N)cc1.
What is the InChIKey of 4-aminobenzenecarboximidamide;5-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methylphenyl]-N-(cyclopropylmethyl)-6-methylpyridine-2-carboxamide;bis(carbon dioxide);2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-5-ethenyl-4-methylbenzoic acid;dihydrochloride?
The InChIKey is CHLDALCNXSTKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2.C21H22N2O3.C7H9N3.2CO2.2ClH/c1-4-21-15-25(27(34)14-19-7-9-22(10-8-19)28(30)31)24(13-17(21)2)23-11-12-26(33-18(23)3)29(35)32-16-20-5-6-20;1-4-15-10-18(21(25)26)17(9-12(15)2)16-7-8-19(23-13(16)3)20(24)22-11-14-5-6-14;8-6-3-1-5(2-4-6)7(9)10;2*2-1-3;;/h4,7-13,15,20H,1,5-6,14,16H2,2-3H3,(H3,30,31)(H,32,35);4,7-10,14H,1,5-6,11H2,2-3H3,(H,22,24)(H,25,26);1-4H,8H2,(H3,9,10);;;2*1H.
What are the key properties of 4-aminobenzenecarboximidamide;5-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methylphenyl]-N-(cyclopropylmethyl)-6-methylpyridine-2-carboxamide;bis(carbon dioxide);2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-5-ethenyl-4-methylbenzoic acid;dihydrochloride?
4-aminobenzenecarboximidamide;5-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methylphenyl]-N-(cyclopropylmethyl)-6-methylpyridine-2-carboxamide;bis(carbon dioxide);2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-5-ethenyl-4-methylbenzoic acid;dihydrochloride has a molecular weight of 1113.11 g/mol, XLogP of 8.93, 16 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzenecarboximidamide;5-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methylphenyl]-N-(cyclopropylmethyl)-6-methylpyridine-2-carboxamide;bis(carbon dioxide);2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-5-ethenyl-4-methylbenzoic acid;dihydrochloride is sourced from PubChem (CID 157409330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).