1-(11-aminoundecyl)-3-benzylbenzimidazol-3-ium-2-amine;2-hydroxy-2-oxoacetate

C27H38N4O4 — CID 118753780

IUPAC1-(11-aminoundecyl)-3-benzylbenzimidazol-3-ium-2-amine;2-hydroxy-2-oxoacetate
SMILESNCCCCCCCCCCCn1c(N)[n+](Cc2ccccc2)c2ccccc21.O=C([O-])C(=O)O
InChIInChI=1S/C25H36N4.C2H2O4/c26-19-13-6-4-2-1-3-5-7-14-20-28-23-17-11-12-18-24(23)29(25(28)27)21-22-15-9-8-10-16-22;3-1(4)2(5)6/h8-12,15-18,27H,1-7,13-14,19-21,26H2;(H,3,4)(H,5,6)
InChIKeyPRSCAEYFXMJDEV-UHFFFAOYSA-N
MW482.63 g/mol
LogP2.85
Rot. Bonds13

About 1-(11-aminoundecyl)-3-benzylbenzimidazol-3-ium-2-amine;2-hydroxy-2-oxoacetate

1-(11-aminoundecyl)-3-benzylbenzimidazol-3-ium-2-amine;2-hydroxy-2-oxoacetate (PubChem CID 118753780) has the molecular formula C27H38N4O4 and a molecular weight of 482.63 g/mol. Its IUPAC name is 1-(11-aminoundecyl)-3-benzylbenzimidazol-3-ium-2-amine;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name1-(11-aminoundecyl)-3-benzylbenzimidazol-3-ium-2-amine;2-hydroxy-2-oxoacetate
PubChem CID118753780
Molecular FormulaC27H38N4O4
Molecular Weight482.63 g/mol
Exact Mass482.29
IUPAC Name1-(11-aminoundecyl)-3-benzylbenzimidazol-3-ium-2-amine;2-hydroxy-2-oxoacetate
SMILESNCCCCCCCCCCCn1c(N)[n+](Cc2ccccc2)c2ccccc21.O=C([O-])C(=O)O
InChIInChI=1S/C25H36N4.C2H2O4/c26-19-13-6-4-2-1-3-5-7-14-20-28-23-17-11-12-18-24(23)29(25(28)27)21-22-15-9-8-10-16-22;3-1(4)2(5)6/h8-12,15-18,27H,1-7,13-14,19-21,26H2;(H,3,4)(H,5,6)
InChIKeyPRSCAEYFXMJDEV-UHFFFAOYSA-N
XLogP2.85
TPSA138.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-aminopropyl)-3-benzylbenzimidazol-3-ium-2-amine
CID 11290070
2-[12-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)dodecyl]isoindole-1,3-dione bromide
CID 11410978
1-benzyl-3-[5-(benzylamino)pentyl]benzimidazol-1-ium-2-amine
CID 11328003
1-(12-anilinododecyl)-3-benzylbenzimidazol-3-ium-2-amine chloride
CID 11477895
1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)propan-2-one
CID 40524205
2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetic acid bromide
CID 44657775
2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone bromide
CID 44654834
methyl 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetate bromide
CID 44655639
2-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone
CID 4002263
1-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]propan-2-one
CID 4079221
(2S)-1-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol
CID 7093397
1-[(2-methylphenyl)methyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine chloride
CID 163331868

Frequently Asked Questions

What is the IUPAC name of 1-(11-aminoundecyl)-3-benzylbenzimidazol-3-ium-2-amine;2-hydroxy-2-oxoacetate?
The IUPAC name of 1-(11-aminoundecyl)-3-benzylbenzimidazol-3-ium-2-amine;2-hydroxy-2-oxoacetate (CID 118753780) is 1-(11-aminoundecyl)-3-benzylbenzimidazol-3-ium-2-amine;2-hydroxy-2-oxoacetate.
What is the SMILES notation for 1-(11-aminoundecyl)-3-benzylbenzimidazol-3-ium-2-amine;2-hydroxy-2-oxoacetate?
The canonical SMILES for 1-(11-aminoundecyl)-3-benzylbenzimidazol-3-ium-2-amine;2-hydroxy-2-oxoacetate is NCCCCCCCCCCCn1c(N)[n+](Cc2ccccc2)c2ccccc21.O=C([O-])C(=O)O.
What is the InChIKey of 1-(11-aminoundecyl)-3-benzylbenzimidazol-3-ium-2-amine;2-hydroxy-2-oxoacetate?
The InChIKey is PRSCAEYFXMJDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4.C2H2O4/c26-19-13-6-4-2-1-3-5-7-14-20-28-23-17-11-12-18-24(23)29(25(28)27)21-22-15-9-8-10-16-22;3-1(4)2(5)6/h8-12,15-18,27H,1-7,13-14,19-21,26H2;(H,3,4)(H,5,6).
What are the key properties of 1-(11-aminoundecyl)-3-benzylbenzimidazol-3-ium-2-amine;2-hydroxy-2-oxoacetate?
1-(11-aminoundecyl)-3-benzylbenzimidazol-3-ium-2-amine;2-hydroxy-2-oxoacetate has a molecular weight of 482.63 g/mol, XLogP of 2.85, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(11-aminoundecyl)-3-benzylbenzimidazol-3-ium-2-amine;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 118753780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).