(3aS,7aS)-2,2-dimethyl-1,3-di(propan-2-ylidene)-3a,4,5,6,7,7a-hexahydrobenzimidazole-1,3-diium

C15H28N2+2 — CID 58223811

IUPAC(3aS,7aS)-2,2-dimethyl-1,3-di(propan-2-ylidene)-3a,4,5,6,7,7a-hexahydrobenzimidazole-1,3-diium
SMILESCC(C)=[N+]1[C@H]2CCCC[C@@H]2[N+](=C(C)C)C1(C)C
InChIInChI=1S/C15H28N2/c1-11(2)16-13-9-7-8-10-14(13)17(12(3)4)15(16,5)6/h13-14H,7-10H2,1-6H3/q+2/t13-,14-/m0/s1
InChIKeyXJFRHEIXJTXHHE-KBPBESRZSA-N
MW236.40 g/mol
LogP3.03
Rot. Bonds

About (3aS,7aS)-2,2-dimethyl-1,3-di(propan-2-ylidene)-3a,4,5,6,7,7a-hexahydrobenzimidazole-1,3-diium

(3aS,7aS)-2,2-dimethyl-1,3-di(propan-2-ylidene)-3a,4,5,6,7,7a-hexahydrobenzimidazole-1,3-diium (PubChem CID 58223811) has the molecular formula C15H28N2+2 and a molecular weight of 236.40 g/mol. Its IUPAC name is (3aS,7aS)-2,2-dimethyl-1,3-di(propan-2-ylidene)-3a,4,5,6,7,7a-hexahydrobenzimidazole-1,3-diium.

Molecular Properties

Compound Name(3aS,7aS)-2,2-dimethyl-1,3-di(propan-2-ylidene)-3a,4,5,6,7,7a-hexahydrobenzimidazole-1,3-diium
PubChem CID58223811
Molecular FormulaC15H28N2+2
Molecular Weight236.40 g/mol
Exact Mass236.22
IUPAC Name(3aS,7aS)-2,2-dimethyl-1,3-di(propan-2-ylidene)-3a,4,5,6,7,7a-hexahydrobenzimidazole-1,3-diium
SMILESCC(C)=[N+]1[C@H]2CCCC[C@@H]2[N+](=C(C)C)C1(C)C
InChIInChI=1S/C15H28N2/c1-11(2)16-13-9-7-8-10-14(13)17(12(3)4)15(16,5)6/h13-14H,7-10H2,1-6H3/q+2/t13-,14-/m0/s1
InChIKeyXJFRHEIXJTXHHE-KBPBESRZSA-N
XLogP3.03
TPSA6.02 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3aS,7aS)-2,2-dimethyl-1,3-di(propan-2-ylidene)-3a,4,5,6,7,7a-hexahydrobenzimidazole-1,3-diium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2,2-dimethyl-1,3-di(propan-2-ylidene)-3a,4,5,6,7,7a-hexahydrobenzimidazole-1,3-diium?
The IUPAC name of (3aS,7aS)-2,2-dimethyl-1,3-di(propan-2-ylidene)-3a,4,5,6,7,7a-hexahydrobenzimidazole-1,3-diium (CID 58223811) is (3aS,7aS)-2,2-dimethyl-1,3-di(propan-2-ylidene)-3a,4,5,6,7,7a-hexahydrobenzimidazole-1,3-diium.
What is the SMILES notation for (3aS,7aS)-2,2-dimethyl-1,3-di(propan-2-ylidene)-3a,4,5,6,7,7a-hexahydrobenzimidazole-1,3-diium?
The canonical SMILES for (3aS,7aS)-2,2-dimethyl-1,3-di(propan-2-ylidene)-3a,4,5,6,7,7a-hexahydrobenzimidazole-1,3-diium is CC(C)=[N+]1[C@H]2CCCC[C@@H]2[N+](=C(C)C)C1(C)C.
What is the InChIKey of (3aS,7aS)-2,2-dimethyl-1,3-di(propan-2-ylidene)-3a,4,5,6,7,7a-hexahydrobenzimidazole-1,3-diium?
The InChIKey is XJFRHEIXJTXHHE-KBPBESRZSA-N. The full InChI is InChI=1S/C15H28N2/c1-11(2)16-13-9-7-8-10-14(13)17(12(3)4)15(16,5)6/h13-14H,7-10H2,1-6H3/q+2/t13-,14-/m0/s1.
What are the key properties of (3aS,7aS)-2,2-dimethyl-1,3-di(propan-2-ylidene)-3a,4,5,6,7,7a-hexahydrobenzimidazole-1,3-diium?
(3aS,7aS)-2,2-dimethyl-1,3-di(propan-2-ylidene)-3a,4,5,6,7,7a-hexahydrobenzimidazole-1,3-diium has a molecular weight of 236.40 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2,2-dimethyl-1,3-di(propan-2-ylidene)-3a,4,5,6,7,7a-hexahydrobenzimidazole-1,3-diium is sourced from PubChem (CID 58223811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).