CID 67584545

C35H66NO2S- — CID 67584545

IUPAC—
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)c1ccccc1.NS(=O)[O-]
InChIInChI=1S/C35H64.H3NO2S/c1-3-5-7-9-11-13-15-17-19-21-23-26-30-34(35-32-28-25-29-33-35)31-27-24-22-20-18-16-14-12-10-8-6-4-2;1-4(2)3/h25,28-29,32-34H,3-24,26-27,30-31H2,1-2H3;1H2,(H,2,3)/p-1
InChIKeyWXGWDHPHVUZBHI-UHFFFAOYSA-M
MW564.99 g/mol
LogP11.69
Rot. Bonds27

About CID 67584545

CID 67584545 (PubChem CID 67584545) has the molecular formula C35H66NO2S- and a molecular weight of 564.99 g/mol.

Molecular Properties

Compound NameCID 67584545
PubChem CID67584545
Molecular FormulaC35H66NO2S-
Molecular Weight564.99 g/mol
Exact Mass564.48
IUPAC Name—
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)c1ccccc1.NS(=O)[O-]
InChIInChI=1S/C35H64.H3NO2S/c1-3-5-7-9-11-13-15-17-19-21-23-26-30-34(35-32-28-25-29-33-35)31-27-24-22-20-18-16-14-12-10-8-6-4-2;1-4(2)3/h25,28-29,32-34H,3-24,26-27,30-31H2,1-2H3;1H2,(H,2,3)/p-1
InChIKeyWXGWDHPHVUZBHI-UHFFFAOYSA-M
XLogP11.69
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.99
LogP ≤ 511.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 67584545 with MolForge

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

Launch Full Analysis

Related Compounds

icosan-10-ylbenzene
CID 54351357
hentriacontan-13-ylbenzene
CID 91306613
10-phenyltetradecan-5-ylbenzene
CID 22891787
2-phenylundecan-1-amine
CID 57256894
6-phenyldodecane-1-sulfonate
CID 100958077
3-phenylundecan-1-ol
CID 101150144
11-phenyloctadecanoic acid
CID 101320092
4-phenyldodecanoic acid
CID 67722235
6-phenyloctadecanoic acid
CID 56981512
7-phenyldodecyl hydrogen carbonate
CID 67181032
barium(2+);bis(7-phenyloctadecanoate)
CID 101320086
bis(3-phenyldecyl) carbonate
CID 67180027

Frequently Asked Questions

What is the IUPAC name of CID 67584545?
The IUPAC name of CID 67584545 (CID 67584545) is not available.
What is the SMILES notation for CID 67584545?
The canonical SMILES for CID 67584545 is CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)c1ccccc1.NS(=O)[O-].
What is the InChIKey of CID 67584545?
The InChIKey is WXGWDHPHVUZBHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H64.H3NO2S/c1-3-5-7-9-11-13-15-17-19-21-23-26-30-34(35-32-28-25-29-33-35)31-27-24-22-20-18-16-14-12-10-8-6-4-2;1-4(2)3/h25,28-29,32-34H,3-24,26-27,30-31H2,1-2H3;1H2,(H,2,3)/p-1.
What are the key properties of CID 67584545?
CID 67584545 has a molecular weight of 564.99 g/mol, XLogP of 11.69, 27 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67584545 is sourced from PubChem (CID 67584545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).