1H-benzimidazol-2-ylmethyl carbamate;dodecyl benzenesulfonate

C27H39N3O5S — CID 158692974

IUPAC1H-benzimidazol-2-ylmethyl carbamate;dodecyl benzenesulfonate
SMILESCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.NC(=O)OCc1nc2ccccc2[nH]1
InChIInChI=1S/C18H30O3S.C9H9N3O2/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;10-9(13)14-5-8-11-6-3-1-2-4-7(6)12-8/h11-13,15-16H,2-10,14,17H2,1H3;1-4H,5H2,(H2,10,13)(H,11,12)
InChIKeyIGOWBRXVNCEJRD-UHFFFAOYSA-N
MW517.69 g/mol
LogP6.47
Rot. Bonds15

About 1H-benzimidazol-2-ylmethyl carbamate;dodecyl benzenesulfonate

1H-benzimidazol-2-ylmethyl carbamate;dodecyl benzenesulfonate (PubChem CID 158692974) has the molecular formula C27H39N3O5S and a molecular weight of 517.69 g/mol. Its IUPAC name is 1H-benzimidazol-2-ylmethyl carbamate;dodecyl benzenesulfonate.

Molecular Properties

Compound Name1H-benzimidazol-2-ylmethyl carbamate;dodecyl benzenesulfonate
PubChem CID158692974
Molecular FormulaC27H39N3O5S
Molecular Weight517.69 g/mol
Exact Mass517.26
IUPAC Name1H-benzimidazol-2-ylmethyl carbamate;dodecyl benzenesulfonate
SMILESCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.NC(=O)OCc1nc2ccccc2[nH]1
InChIInChI=1S/C18H30O3S.C9H9N3O2/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;10-9(13)14-5-8-11-6-3-1-2-4-7(6)12-8/h11-13,15-16H,2-10,14,17H2,1H3;1-4H,5H2,(H2,10,13)(H,11,12)
InChIKeyIGOWBRXVNCEJRD-UHFFFAOYSA-N
XLogP6.47
TPSA124.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.69
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

CID 157196428
CID 157196428
CID 161209831
CID 161209831
CID 159146829
CID 159146829
CID 172858891
CID 172858891
hexadecyl benzenesulfonate
CID 5238354
2-(pentoxymethyl)-1H-benzimidazole
CID 139950764
sodium;hydride;prop-2-enamide;tridecyl benzenesulfonate
CID 175171683
azane;dodecyl benzenesulfonate
CID 172704339
azane;tetradecyl benzenesulfonate
CID 87099151
lithium;dodecyl benzenesulfonate;hydride
CID 173012007
CID 162312905
CID 162312905
alumane;dodecyl benzenesulfonate
CID 173065737

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-ylmethyl carbamate;dodecyl benzenesulfonate?
The IUPAC name of 1H-benzimidazol-2-ylmethyl carbamate;dodecyl benzenesulfonate (CID 158692974) is 1H-benzimidazol-2-ylmethyl carbamate;dodecyl benzenesulfonate.
What is the SMILES notation for 1H-benzimidazol-2-ylmethyl carbamate;dodecyl benzenesulfonate?
The canonical SMILES for 1H-benzimidazol-2-ylmethyl carbamate;dodecyl benzenesulfonate is CCCCCCCCCCCCOS(=O)(=O)c1ccccc1.NC(=O)OCc1nc2ccccc2[nH]1.
What is the InChIKey of 1H-benzimidazol-2-ylmethyl carbamate;dodecyl benzenesulfonate?
The InChIKey is IGOWBRXVNCEJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S.C9H9N3O2/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;10-9(13)14-5-8-11-6-3-1-2-4-7(6)12-8/h11-13,15-16H,2-10,14,17H2,1H3;1-4H,5H2,(H2,10,13)(H,11,12).
What are the key properties of 1H-benzimidazol-2-ylmethyl carbamate;dodecyl benzenesulfonate?
1H-benzimidazol-2-ylmethyl carbamate;dodecyl benzenesulfonate has a molecular weight of 517.69 g/mol, XLogP of 6.47, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-ylmethyl carbamate;dodecyl benzenesulfonate is sourced from PubChem (CID 158692974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).