1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-ol

C17H28N3O+ — CID 4022123

IUPAC1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-ol
SMILESCCCCn1c(N)[n+](CC(O)C(C)(C)C)c2ccccc21
InChIInChI=1S/C17H27N3O/c1-5-6-11-19-13-9-7-8-10-14(13)20(16(19)18)12-15(21)17(2,3)4/h7-10,15,18,21H,5-6,11-12H2,1-4H3/p+1
InChIKeyPPPKRSGANMQAJU-UHFFFAOYSA-O
MW290.43 g/mol
LogP2.72
Rot. Bonds5

About 1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-ol

1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-ol (PubChem CID 4022123) has the molecular formula C17H28N3O+ and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-ol
PubChem CID4022123
Molecular FormulaC17H28N3O+
Molecular Weight290.43 g/mol
Exact Mass290.22
IUPAC Name1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-ol
SMILESCCCCn1c(N)[n+](CC(O)C(C)(C)C)c2ccccc21
InChIInChI=1S/C17H27N3O/c1-5-6-11-19-13-9-7-8-10-14(13)20(16(19)18)12-15(21)17(2,3)4/h7-10,15,18,21H,5-6,11-12H2,1-4H3/p+1
InChIKeyPPPKRSGANMQAJU-UHFFFAOYSA-O
XLogP2.72
TPSA55.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-ol with MolForge

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Related Compounds

(2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-ol
CID 6942557
1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)propan-2-one
CID 40524205
1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 4161435
1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol chloride
CID 44662233
(2S)-1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 2068605
2-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol
CID 4529571
2-(2-amino-3-hexadecylbenzimidazol-1-ium-1-yl)-1-(3,4-dimethoxyphenyl)ethanol chloride
CID 44656921
3-[2-amino-3-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-3-ium-1-yl]propyl-dimethylazanium
CID 6924402
2-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-1-(3,4-dichlorophenyl)ethanol chloride
CID 44658366
1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol chloride
CID 44661521
(1R)-2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol
CID 7308188
1-(3-aminopropyl)-3-benzylbenzimidazol-3-ium-2-amine
CID 11290070

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-ol?
The IUPAC name of 1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-ol (CID 4022123) is 1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-ol.
What is the SMILES notation for 1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-ol?
The canonical SMILES for 1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-ol is CCCCn1c(N)[n+](CC(O)C(C)(C)C)c2ccccc21.
What is the InChIKey of 1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-ol?
The InChIKey is PPPKRSGANMQAJU-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H27N3O/c1-5-6-11-19-13-9-7-8-10-14(13)20(16(19)18)12-15(21)17(2,3)4/h7-10,15,18,21H,5-6,11-12H2,1-4H3/p+1.
What are the key properties of 1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-ol?
1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-ol has a molecular weight of 290.43 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 4022123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).