2-[(3S)-3-amino-3-methylpentyl]-1-octadecylbenzimidazole-5-sulfonic acid

C31H55N3O3S — CID 98160417

IUPAC2-[(3S)-3-amino-3-methylpentyl]-1-octadecylbenzimidazole-5-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCn1c(CC[C@@](C)(N)CC)nc2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C31H55N3O3S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-34-29-22-21-27(38(35,36)37)26-28(29)33-30(34)23-24-31(3,32)5-2/h21-22,26H,4-20,23-25,32H2,1-3H3,(H,35,36,37)/t31-/m0/s1
InChIKeyFTHZRKJABKKXHF-HKBQPEDESA-N
MW549.87 g/mol
LogP8.60
Rot. Bonds22

About 2-[(3S)-3-amino-3-methylpentyl]-1-octadecylbenzimidazole-5-sulfonic acid

2-[(3S)-3-amino-3-methylpentyl]-1-octadecylbenzimidazole-5-sulfonic acid (PubChem CID 98160417) has the molecular formula C31H55N3O3S and a molecular weight of 549.87 g/mol. Its IUPAC name is 2-[(3S)-3-amino-3-methylpentyl]-1-octadecylbenzimidazole-5-sulfonic acid.

Molecular Properties

Compound Name2-[(3S)-3-amino-3-methylpentyl]-1-octadecylbenzimidazole-5-sulfonic acid
PubChem CID98160417
Molecular FormulaC31H55N3O3S
Molecular Weight549.87 g/mol
Exact Mass549.40
IUPAC Name2-[(3S)-3-amino-3-methylpentyl]-1-octadecylbenzimidazole-5-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCn1c(CC[C@@](C)(N)CC)nc2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C31H55N3O3S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-34-29-22-21-27(38(35,36)37)26-28(29)33-30(34)23-24-31(3,32)5-2/h21-22,26H,4-20,23-25,32H2,1-3H3,(H,35,36,37)/t31-/m0/s1
InChIKeyFTHZRKJABKKXHF-HKBQPEDESA-N
XLogP8.60
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.87
LogP ≤ 58.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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CID 11330649
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CID 37067199
1-dodecyl-2-sulfanylidene-3H-benzimidazole-5-sulfonic acid
CID 163933435
3-(5-chloro-1-hexylbenzimidazol-2-yl)propan-1-amine
CID 82332507
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[(2S)-pentan-2-yl]propanamide
CID 34821944
2-ethoxyethyl 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate
CID 55354979
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-(4-fluorophenyl)propanoate
CID 18225646
N-[(2S)-butan-2-yl]-3-[5-(diethylsulfamoyl)-1-propylbenzimidazol-2-yl]propanamide
CID 34674284
(2-oxo-2-propan-2-yloxyethyl) 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate
CID 55441699
(1-hexyl-5-methylbenzimidazol-2-yl)methanol
CID 82333270
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(4-fluorophenyl)propanamide
CID 40601283
N-(2-methylpropyl)-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide
CID 24537181

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-amino-3-methylpentyl]-1-octadecylbenzimidazole-5-sulfonic acid?
The IUPAC name of 2-[(3S)-3-amino-3-methylpentyl]-1-octadecylbenzimidazole-5-sulfonic acid (CID 98160417) is 2-[(3S)-3-amino-3-methylpentyl]-1-octadecylbenzimidazole-5-sulfonic acid.
What is the SMILES notation for 2-[(3S)-3-amino-3-methylpentyl]-1-octadecylbenzimidazole-5-sulfonic acid?
The canonical SMILES for 2-[(3S)-3-amino-3-methylpentyl]-1-octadecylbenzimidazole-5-sulfonic acid is CCCCCCCCCCCCCCCCCCn1c(CC[C@@](C)(N)CC)nc2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of 2-[(3S)-3-amino-3-methylpentyl]-1-octadecylbenzimidazole-5-sulfonic acid?
The InChIKey is FTHZRKJABKKXHF-HKBQPEDESA-N. The full InChI is InChI=1S/C31H55N3O3S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-34-29-22-21-27(38(35,36)37)26-28(29)33-30(34)23-24-31(3,32)5-2/h21-22,26H,4-20,23-25,32H2,1-3H3,(H,35,36,37)/t31-/m0/s1.
What are the key properties of 2-[(3S)-3-amino-3-methylpentyl]-1-octadecylbenzimidazole-5-sulfonic acid?
2-[(3S)-3-amino-3-methylpentyl]-1-octadecylbenzimidazole-5-sulfonic acid has a molecular weight of 549.87 g/mol, XLogP of 8.60, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-amino-3-methylpentyl]-1-octadecylbenzimidazole-5-sulfonic acid is sourced from PubChem (CID 98160417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).