CID 175396527

C25H49Cl2N2+ — CID 175396527

IUPAC—
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.Cl.NCl
InChIInChI=1S/C25H46N.ClH2N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;1-2;/h17-19,21-22H,4-16,20,23-24H2,1-3H3;2H2;1H/q+1;;
InChIKeyHUIOAYTZKNSJLI-UHFFFAOYSA-N
MW448.59 g/mol
LogP8.27
Rot. Bonds17

About CID 175396527

CID 175396527 (PubChem CID 175396527) has the molecular formula C25H49Cl2N2+ and a molecular weight of 448.59 g/mol.

Molecular Properties

Compound NameCID 175396527
PubChem CID175396527
Molecular FormulaC25H49Cl2N2+
Molecular Weight448.59 g/mol
Exact Mass447.33
IUPAC Name—
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.Cl.NCl
InChIInChI=1S/C25H46N.ClH2N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;1-2;/h17-19,21-22H,4-16,20,23-24H2,1-3H3;2H2;1H/q+1;;
InChIKeyHUIOAYTZKNSJLI-UHFFFAOYSA-N
XLogP8.27
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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bis(benzyl-dimethyl-tetradecylazanium);dichloride;hydrate
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Frequently Asked Questions

What is the IUPAC name of CID 175396527?
The IUPAC name of CID 175396527 (CID 175396527) is not available.
What is the SMILES notation for CID 175396527?
The canonical SMILES for CID 175396527 is CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.Cl.NCl.
What is the InChIKey of CID 175396527?
The InChIKey is HUIOAYTZKNSJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N.ClH2N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;1-2;/h17-19,21-22H,4-16,20,23-24H2,1-3H3;2H2;1H/q+1;;.
What are the key properties of CID 175396527?
CID 175396527 has a molecular weight of 448.59 g/mol, XLogP of 8.27, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175396527 is sourced from PubChem (CID 175396527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).