1,3-bis(hept-2-ynyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole

C21H34N2 — CID 133188348

IUPAC1,3-bis(hept-2-ynyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole
SMILESCCCCC#CCN1CN(CC#CCCCC)C2CCCCC21
InChIInChI=1S/C21H34N2/c1-3-5-7-9-13-17-22-19-23(18-14-10-8-6-4-2)21-16-12-11-15-20(21)22/h20-21H,3-8,11-12,15-19H2,1-2H3
InChIKeyRMNFNSGYCJQQEJ-UHFFFAOYSA-N
MW314.52 g/mol
LogP4.26
Rot. Bonds6

About 1,3-bis(hept-2-ynyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole

1,3-bis(hept-2-ynyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole (PubChem CID 133188348) has the molecular formula C21H34N2 and a molecular weight of 314.52 g/mol. Its IUPAC name is 1,3-bis(hept-2-ynyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole.

Molecular Properties

Compound Name1,3-bis(hept-2-ynyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole
PubChem CID133188348
Molecular FormulaC21H34N2
Molecular Weight314.52 g/mol
Exact Mass314.27
IUPAC Name1,3-bis(hept-2-ynyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole
SMILESCCCCC#CCN1CN(CC#CCCCC)C2CCCCC21
InChIInChI=1S/C21H34N2/c1-3-5-7-9-13-17-22-19-23(18-14-10-8-6-4-2)21-16-12-11-15-20(21)22/h20-21H,3-8,11-12,15-19H2,1-2H3
InChIKeyRMNFNSGYCJQQEJ-UHFFFAOYSA-N
XLogP4.26
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.52
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(hept-2-ynyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole?
The IUPAC name of 1,3-bis(hept-2-ynyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole (CID 133188348) is 1,3-bis(hept-2-ynyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole.
What is the SMILES notation for 1,3-bis(hept-2-ynyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole?
The canonical SMILES for 1,3-bis(hept-2-ynyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole is CCCCC#CCN1CN(CC#CCCCC)C2CCCCC21.
What is the InChIKey of 1,3-bis(hept-2-ynyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole?
The InChIKey is RMNFNSGYCJQQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2/c1-3-5-7-9-13-17-22-19-23(18-14-10-8-6-4-2)21-16-12-11-15-20(21)22/h20-21H,3-8,11-12,15-19H2,1-2H3.
What are the key properties of 1,3-bis(hept-2-ynyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole?
1,3-bis(hept-2-ynyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole has a molecular weight of 314.52 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(hept-2-ynyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole is sourced from PubChem (CID 133188348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).