1-Benzyl-2-heptadecyl-1H-benzimidazole,disulfo derivative,sodium salt

C31H46N2Na2O6S2 — CID 90473584

IUPAC—
SMILESCCCCCCCCCCCCCCCCCc1nc2ccccc2n1Cc1ccccc1.O=S(=O)([O-])S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C31H46N2.2Na.H2O6S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26-31-32-29-24-20-21-25-30(29)33(31)27-28-22-17-16-18-23-28;;;1-7(2,3)8(4,5)6/h16-18,20-25H,2-15,19,26-27H2,1H3;;;(H,1,2,3)(H,4,5,6)/q;2*+1;/p-2
InChIKeyMRMFARYKKWJBSW-UHFFFAOYSA-L
MW652.83 g/mol
LogP1.50
Rot. Bonds19

About 1-Benzyl-2-heptadecyl-1H-benzimidazole,disulfo derivative,sodium salt

1-Benzyl-2-heptadecyl-1H-benzimidazole,disulfo derivative,sodium salt (PubChem CID 90473584) has the molecular formula C31H46N2Na2O6S2 and a molecular weight of 652.83 g/mol.

Molecular Properties

Compound Name1-Benzyl-2-heptadecyl-1H-benzimidazole,disulfo derivative,sodium salt
PubChem CID90473584
Molecular FormulaC31H46N2Na2O6S2
Molecular Weight652.83 g/mol
Exact Mass652.26
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCCc1nc2ccccc2n1Cc1ccccc1.O=S(=O)([O-])S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C31H46N2.2Na.H2O6S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26-31-32-29-24-20-21-25-30(29)33(31)27-28-22-17-16-18-23-28;;;1-7(2,3)8(4,5)6/h16-18,20-25H,2-15,19,26-27H2,1H3;;;(H,1,2,3)(H,4,5,6)/q;2*+1;/p-2
InChIKeyMRMFARYKKWJBSW-UHFFFAOYSA-L
XLogP1.50
TPSA132.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.83
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 4627166
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CID 21369618
4-[(2-butylbenzimidazol-1-yl)methyl]aniline
CID 54524981
4-[(2-butylbenzimidazol-1-yl)methyl]benzoic acid
CID 14987298
2-nonyl-1-undecylbenzimidazole
CID 139787757
2-heptyl-1-nonylbenzimidazole
CID 139787766
1-ethyl-2-pentylbenzimidazole
CID 3463966
2-decyl-1-pentylbenzimidazole;hydrochloride
CID 71902549
1-benzyl-2-butyl-5-oxidoimidazo[4,5-c]pyridin-5-ium
CID 72697557
N-(benzenesulfonyl)-4-[(2-butylbenzimidazol-1-yl)methyl]benzamide
CID 19806374
N-[(1-benzylbenzimidazol-2-yl)methyl]butan-1-amine
CID 134084343

Frequently Asked Questions

What is the IUPAC name of 1-Benzyl-2-heptadecyl-1H-benzimidazole,disulfo derivative,sodium salt?
The IUPAC name of 1-Benzyl-2-heptadecyl-1H-benzimidazole,disulfo derivative,sodium salt (CID 90473584) is not available.
What is the SMILES notation for 1-Benzyl-2-heptadecyl-1H-benzimidazole,disulfo derivative,sodium salt?
The canonical SMILES for 1-Benzyl-2-heptadecyl-1H-benzimidazole,disulfo derivative,sodium salt is CCCCCCCCCCCCCCCCCc1nc2ccccc2n1Cc1ccccc1.O=S(=O)([O-])S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of 1-Benzyl-2-heptadecyl-1H-benzimidazole,disulfo derivative,sodium salt?
The InChIKey is MRMFARYKKWJBSW-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H46N2.2Na.H2O6S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26-31-32-29-24-20-21-25-30(29)33(31)27-28-22-17-16-18-23-28;;;1-7(2,3)8(4,5)6/h16-18,20-25H,2-15,19,26-27H2,1H3;;;(H,1,2,3)(H,4,5,6)/q;2*+1;/p-2.
What are the key properties of 1-Benzyl-2-heptadecyl-1H-benzimidazole,disulfo derivative,sodium salt?
1-Benzyl-2-heptadecyl-1H-benzimidazole,disulfo derivative,sodium salt has a molecular weight of 652.83 g/mol, XLogP of 1.50, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Benzyl-2-heptadecyl-1H-benzimidazole,disulfo derivative,sodium salt is sourced from PubChem (CID 90473584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).