CID 56931140

C39H45N2+ — CID 56931140

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1N1C(c2ccccc2)=[N+](c2c(C(C)C)cccc2C(C)C)[C]C1c1ccccc1
InChIInChI=1S/C39H45N2/c1-26(2)32-21-15-22-33(27(3)4)37(32)40-25-36(30-17-11-9-12-18-30)41(39(40)31-19-13-10-14-20-31)38-34(28(5)6)23-16-24-35(38)29(7)8/h9-24,26-29,36H,1-8H3/q+1
InChIKeyFQOADXIQVKWKEE-UHFFFAOYSA-N
MW541.80 g/mol
LogP10.57
Rot. Bonds8

About CID 56931140

CID 56931140 (PubChem CID 56931140) has the molecular formula C39H45N2+ and a molecular weight of 541.80 g/mol.

Molecular Properties

Compound NameCID 56931140
PubChem CID56931140
Molecular FormulaC39H45N2+
Molecular Weight541.80 g/mol
Exact Mass541.36
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1N1C(c2ccccc2)=[N+](c2c(C(C)C)cccc2C(C)C)[C]C1c1ccccc1
InChIInChI=1S/C39H45N2/c1-26(2)32-21-15-22-33(27(3)4)37(32)40-25-36(30-17-11-9-12-18-30)41(39(40)31-19-13-10-14-20-31)38-34(28(5)6)23-16-24-35(38)29(7)8/h9-24,26-29,36H,1-8H3/q+1
InChIKeyFQOADXIQVKWKEE-UHFFFAOYSA-N
XLogP10.57
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.80
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 56931140?
The IUPAC name of CID 56931140 (CID 56931140) is not available.
What is the SMILES notation for CID 56931140?
The canonical SMILES for CID 56931140 is CC(C)c1cccc(C(C)C)c1N1C(c2ccccc2)=[N+](c2c(C(C)C)cccc2C(C)C)[C]C1c1ccccc1.
What is the InChIKey of CID 56931140?
The InChIKey is FQOADXIQVKWKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N2/c1-26(2)32-21-15-22-33(27(3)4)37(32)40-25-36(30-17-11-9-12-18-30)41(39(40)31-19-13-10-14-20-31)38-34(28(5)6)23-16-24-35(38)29(7)8/h9-24,26-29,36H,1-8H3/q+1.
What are the key properties of CID 56931140?
CID 56931140 has a molecular weight of 541.80 g/mol, XLogP of 10.57, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 56931140 is sourced from PubChem (CID 56931140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).