cyclohexanecarbonyl-[4-[5-(cyclohexanecarbonylamino)-1-ethoxycarbonylbenzimidazol-2-yl]phenyl]azanium

C30H37N4O4+ — CID 142812755

IUPACcyclohexanecarbonyl-[4-[5-(cyclohexanecarbonylamino)-1-ethoxycarbonylbenzimidazol-2-yl]phenyl]azanium
SMILESCCOC(=O)n1c(-c2ccc([NH2+]C(=O)C3CCCCC3)cc2)nc2cc(NC(=O)C3CCCCC3)ccc21
InChIInChI=1S/C30H36N4O4/c1-2-38-30(37)34-26-18-17-24(32-29(36)22-11-7-4-8-12-22)19-25(26)33-27(34)20-13-15-23(16-14-20)31-28(35)21-9-5-3-6-10-21/h13-19,21-22H,2-12H2,1H3,(H,31,35)(H,32,36)/p+1
InChIKeyBQMCJVHCKGPFGM-UHFFFAOYSA-O
MW517.65 g/mol
LogP5.53
Rot. Bonds6

About cyclohexanecarbonyl-[4-[5-(cyclohexanecarbonylamino)-1-ethoxycarbonylbenzimidazol-2-yl]phenyl]azanium

cyclohexanecarbonyl-[4-[5-(cyclohexanecarbonylamino)-1-ethoxycarbonylbenzimidazol-2-yl]phenyl]azanium (PubChem CID 142812755) has the molecular formula C30H37N4O4+ and a molecular weight of 517.65 g/mol. Its IUPAC name is cyclohexanecarbonyl-[4-[5-(cyclohexanecarbonylamino)-1-ethoxycarbonylbenzimidazol-2-yl]phenyl]azanium.

Molecular Properties

Compound Namecyclohexanecarbonyl-[4-[5-(cyclohexanecarbonylamino)-1-ethoxycarbonylbenzimidazol-2-yl]phenyl]azanium
PubChem CID142812755
Molecular FormulaC30H37N4O4+
Molecular Weight517.65 g/mol
Exact Mass517.28
IUPAC Namecyclohexanecarbonyl-[4-[5-(cyclohexanecarbonylamino)-1-ethoxycarbonylbenzimidazol-2-yl]phenyl]azanium
SMILESCCOC(=O)n1c(-c2ccc([NH2+]C(=O)C3CCCCC3)cc2)nc2cc(NC(=O)C3CCCCC3)ccc21
InChIInChI=1S/C30H36N4O4/c1-2-38-30(37)34-26-18-17-24(32-29(36)22-11-7-4-8-12-22)19-25(26)33-27(34)20-13-15-23(16-14-20)31-28(35)21-9-5-3-6-10-21/h13-19,21-22H,2-12H2,1H3,(H,31,35)(H,32,36)/p+1
InChIKeyBQMCJVHCKGPFGM-UHFFFAOYSA-O
XLogP5.53
TPSA106.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexanecarbonyl-[4-[5-(cyclohexanecarbonylamino)-1-ethoxycarbonylbenzimidazol-2-yl]phenyl]azanium?
The IUPAC name of cyclohexanecarbonyl-[4-[5-(cyclohexanecarbonylamino)-1-ethoxycarbonylbenzimidazol-2-yl]phenyl]azanium (CID 142812755) is cyclohexanecarbonyl-[4-[5-(cyclohexanecarbonylamino)-1-ethoxycarbonylbenzimidazol-2-yl]phenyl]azanium.
What is the SMILES notation for cyclohexanecarbonyl-[4-[5-(cyclohexanecarbonylamino)-1-ethoxycarbonylbenzimidazol-2-yl]phenyl]azanium?
The canonical SMILES for cyclohexanecarbonyl-[4-[5-(cyclohexanecarbonylamino)-1-ethoxycarbonylbenzimidazol-2-yl]phenyl]azanium is CCOC(=O)n1c(-c2ccc([NH2+]C(=O)C3CCCCC3)cc2)nc2cc(NC(=O)C3CCCCC3)ccc21.
What is the InChIKey of cyclohexanecarbonyl-[4-[5-(cyclohexanecarbonylamino)-1-ethoxycarbonylbenzimidazol-2-yl]phenyl]azanium?
The InChIKey is BQMCJVHCKGPFGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H36N4O4/c1-2-38-30(37)34-26-18-17-24(32-29(36)22-11-7-4-8-12-22)19-25(26)33-27(34)20-13-15-23(16-14-20)31-28(35)21-9-5-3-6-10-21/h13-19,21-22H,2-12H2,1H3,(H,31,35)(H,32,36)/p+1.
What are the key properties of cyclohexanecarbonyl-[4-[5-(cyclohexanecarbonylamino)-1-ethoxycarbonylbenzimidazol-2-yl]phenyl]azanium?
cyclohexanecarbonyl-[4-[5-(cyclohexanecarbonylamino)-1-ethoxycarbonylbenzimidazol-2-yl]phenyl]azanium has a molecular weight of 517.65 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanecarbonyl-[4-[5-(cyclohexanecarbonylamino)-1-ethoxycarbonylbenzimidazol-2-yl]phenyl]azanium is sourced from PubChem (CID 142812755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).