CID 91001932

C38H72BN2+ — CID 91001932

IUPAC—
SMILESCCCCCCCCCCC.CCCCCCCCCCCC.[B]/C(C=CC1=[N+](C)CCC1)=C\C=C1CCCN1C
InChIInChI=1S/C15H22BN2.C12H26.C11H24/c1-17-11-3-5-14(17)9-7-13(16)8-10-15-6-4-12-18(15)2;1-3-5-7-9-11-12-10-8-6-4-2;1-3-5-7-9-11-10-8-6-4-2/h7-10H,3-6,11-12H2,1-2H3;3-12H2,1-2H3;3-11H2,1-2H3/q+1;;
InChIKeyIXCDZXXCALTHDA-UHFFFAOYSA-N
MW567.82 g/mol
LogP11.55
Rot. Bonds20

About CID 91001932

CID 91001932 (PubChem CID 91001932) has the molecular formula C38H72BN2+ and a molecular weight of 567.82 g/mol.

Molecular Properties

Compound NameCID 91001932
PubChem CID91001932
Molecular FormulaC38H72BN2+
Molecular Weight567.82 g/mol
Exact Mass567.58
IUPAC Name—
SMILESCCCCCCCCCCC.CCCCCCCCCCCC.[B]/C(C=CC1=[N+](C)CCC1)=C\C=C1CCCN1C
InChIInChI=1S/C15H22BN2.C12H26.C11H24/c1-17-11-3-5-14(17)9-7-13(16)8-10-15-6-4-12-18(15)2;1-3-5-7-9-11-12-10-8-6-4-2;1-3-5-7-9-11-10-8-6-4-2/h7-10H,3-6,11-12H2,1-2H3;3-12H2,1-2H3;3-11H2,1-2H3/q+1;;
InChIKeyIXCDZXXCALTHDA-UHFFFAOYSA-N
XLogP11.55
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.82
LogP ≤ 511.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 91001932 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 CID 91001932?
The IUPAC name of CID 91001932 (CID 91001932) is not available.
What is the SMILES notation for CID 91001932?
The canonical SMILES for CID 91001932 is CCCCCCCCCCC.CCCCCCCCCCCC.[B]/C(C=CC1=[N+](C)CCC1)=C\C=C1CCCN1C.
What is the InChIKey of CID 91001932?
The InChIKey is IXCDZXXCALTHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BN2.C12H26.C11H24/c1-17-11-3-5-14(17)9-7-13(16)8-10-15-6-4-12-18(15)2;1-3-5-7-9-11-12-10-8-6-4-2;1-3-5-7-9-11-10-8-6-4-2/h7-10H,3-6,11-12H2,1-2H3;3-12H2,1-2H3;3-11H2,1-2H3/q+1;;.
What are the key properties of CID 91001932?
CID 91001932 has a molecular weight of 567.82 g/mol, XLogP of 11.55, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91001932 is sourced from PubChem (CID 91001932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).