(2R)-2-[3-[5-[amino(azaniumylidene)methyl]-2H-benzimidazol-1-ium-2-yl]-5-(2-methoxyphenyl)-4-oxidophenyl]butanedioate

C25H21N4O6- — CID 6398367

IUPAC(2R)-2-[3-[5-[amino(azaniumylidene)methyl]-2H-benzimidazol-1-ium-2-yl]-5-(2-methoxyphenyl)-4-oxidophenyl]butanedioate
SMILESCOc1ccccc1-c1cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(C2N=c3cc(C(N)=[NH2+])ccc3=[NH+]2)c1[O-]
InChIInChI=1S/C25H22N4O6/c1-35-20-5-3-2-4-14(20)16-8-13(15(25(33)34)11-21(30)31)9-17(22(16)32)24-28-18-7-6-12(23(26)27)10-19(18)29-24/h2-10,15,24,32H,11H2,1H3,(H3,26,27)(H,30,31)(H,33,34)/p-1/t15-,24?/m1/s1
InChIKeyMSUOCDQECKVGKY-GZAIGYLVSA-M
MW473.47 g/mol
LogP-5.09
Rot. Bonds8

About (2R)-2-[3-[5-[amino(azaniumylidene)methyl]-2H-benzimidazol-1-ium-2-yl]-5-(2-methoxyphenyl)-4-oxidophenyl]butanedioate

(2R)-2-[3-[5-[amino(azaniumylidene)methyl]-2H-benzimidazol-1-ium-2-yl]-5-(2-methoxyphenyl)-4-oxidophenyl]butanedioate (PubChem CID 6398367) has the molecular formula C25H21N4O6- and a molecular weight of 473.47 g/mol. Its IUPAC name is (2R)-2-[3-[5-[amino(azaniumylidene)methyl]-2H-benzimidazol-1-ium-2-yl]-5-(2-methoxyphenyl)-4-oxidophenyl]butanedioate.

Molecular Properties

Compound Name(2R)-2-[3-[5-[amino(azaniumylidene)methyl]-2H-benzimidazol-1-ium-2-yl]-5-(2-methoxyphenyl)-4-oxidophenyl]butanedioate
PubChem CID6398367
Molecular FormulaC25H21N4O6-
Molecular Weight473.47 g/mol
Exact Mass473.15
IUPAC Name(2R)-2-[3-[5-[amino(azaniumylidene)methyl]-2H-benzimidazol-1-ium-2-yl]-5-(2-methoxyphenyl)-4-oxidophenyl]butanedioate
SMILESCOc1ccccc1-c1cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(C2N=c3cc(C(N)=[NH2+])ccc3=[NH+]2)c1[O-]
InChIInChI=1S/C25H22N4O6/c1-35-20-5-3-2-4-14(20)16-8-13(15(25(33)34)11-21(30)31)9-17(22(16)32)24-28-18-7-6-12(23(26)27)10-19(18)29-24/h2-10,15,24,32H,11H2,1H3,(H3,26,27)(H,30,31)(H,33,34)/p-1/t15-,24?/m1/s1
InChIKeyMSUOCDQECKVGKY-GZAIGYLVSA-M
XLogP-5.09
TPSA190.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 5-5.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[5-[amino(azaniumylidene)methyl]-2H-benzimidazol-1-ium-2-yl]-5-(2-methoxyphenyl)-4-oxidophenyl]butanedioate?
The IUPAC name of (2R)-2-[3-[5-[amino(azaniumylidene)methyl]-2H-benzimidazol-1-ium-2-yl]-5-(2-methoxyphenyl)-4-oxidophenyl]butanedioate (CID 6398367) is (2R)-2-[3-[5-[amino(azaniumylidene)methyl]-2H-benzimidazol-1-ium-2-yl]-5-(2-methoxyphenyl)-4-oxidophenyl]butanedioate.
What is the SMILES notation for (2R)-2-[3-[5-[amino(azaniumylidene)methyl]-2H-benzimidazol-1-ium-2-yl]-5-(2-methoxyphenyl)-4-oxidophenyl]butanedioate?
The canonical SMILES for (2R)-2-[3-[5-[amino(azaniumylidene)methyl]-2H-benzimidazol-1-ium-2-yl]-5-(2-methoxyphenyl)-4-oxidophenyl]butanedioate is COc1ccccc1-c1cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(C2N=c3cc(C(N)=[NH2+])ccc3=[NH+]2)c1[O-].
What is the InChIKey of (2R)-2-[3-[5-[amino(azaniumylidene)methyl]-2H-benzimidazol-1-ium-2-yl]-5-(2-methoxyphenyl)-4-oxidophenyl]butanedioate?
The InChIKey is MSUOCDQECKVGKY-GZAIGYLVSA-M. The full InChI is InChI=1S/C25H22N4O6/c1-35-20-5-3-2-4-14(20)16-8-13(15(25(33)34)11-21(30)31)9-17(22(16)32)24-28-18-7-6-12(23(26)27)10-19(18)29-24/h2-10,15,24,32H,11H2,1H3,(H3,26,27)(H,30,31)(H,33,34)/p-1/t15-,24?/m1/s1.
What are the key properties of (2R)-2-[3-[5-[amino(azaniumylidene)methyl]-2H-benzimidazol-1-ium-2-yl]-5-(2-methoxyphenyl)-4-oxidophenyl]butanedioate?
(2R)-2-[3-[5-[amino(azaniumylidene)methyl]-2H-benzimidazol-1-ium-2-yl]-5-(2-methoxyphenyl)-4-oxidophenyl]butanedioate has a molecular weight of 473.47 g/mol, XLogP of -5.09, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[5-[amino(azaniumylidene)methyl]-2H-benzimidazol-1-ium-2-yl]-5-(2-methoxyphenyl)-4-oxidophenyl]butanedioate is sourced from PubChem (CID 6398367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).