CID 173332127

C25H41K2NO5 — CID 173332127

IUPAC—
SMILESCCCCCCCCN(CCCCCCCC)OC(C(=O)O)(C(=O)O)c1ccccc1.[K].[K]
InChIInChI=1S/C25H41NO5.2K/c1-3-5-7-9-11-16-20-26(21-17-12-10-8-6-4-2)31-25(23(27)28,24(29)30)22-18-14-13-15-19-22;;/h13-15,18-19H,3-12,16-17,20-21H2,1-2H3,(H,27,28)(H,29,30);;
InChIKeyPHLGQDALKXCXBN-UHFFFAOYSA-N
MW513.80 g/mol
LogP5.24
Rot. Bonds19

About CID 173332127

CID 173332127 (PubChem CID 173332127) has the molecular formula C25H41K2NO5 and a molecular weight of 513.80 g/mol.

Molecular Properties

Compound NameCID 173332127
PubChem CID173332127
Molecular FormulaC25H41K2NO5
Molecular Weight513.80 g/mol
Exact Mass513.23
IUPAC Name—
SMILESCCCCCCCCN(CCCCCCCC)OC(C(=O)O)(C(=O)O)c1ccccc1.[K].[K]
InChIInChI=1S/C25H41NO5.2K/c1-3-5-7-9-11-16-20-26(21-17-12-10-8-6-4-2)31-25(23(27)28,24(29)30)22-18-14-13-15-19-22;;/h13-15,18-19H,3-12,16-17,20-21H2,1-2H3,(H,27,28)(H,29,30);;
InChIKeyPHLGQDALKXCXBN-UHFFFAOYSA-N
XLogP5.24
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.80
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[carboxy(tetratriacontyl)amino]-diphenylmethyl]-tetratriacontylcarbamic acid
CID 87081562
2-nonyl-2-phenylpropanedioic acid
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2-amino-2-phenylnonanoic acid;hydrochloride
CID 11208398
2-methyl-2-phenyldecanoic acid
CID 154177551
calcium;hydride;2-octyl-2-phenylpropanedioic acid
CID 174969095
calcium;2-hexyl-2-phenylpropanedioic acid;hydride
CID 174967829
2-methyl-2-phenylnonadecanoic acid
CID 140988291
magnesium;2-hexyl-2-phenylpropanedioic acid;hydride
CID 174968694
barium(2+);2-decyl-2-phenylpropanedioic acid;hydride
CID 174968847
benzoic acid;bis(N,N-dimethyldodecan-1-amine);hydrochloride
CID 175115715
N,N-dioctyl-4,4,4-triphenylbut-2-enamide
CID 67077012

Frequently Asked Questions

What is the IUPAC name of CID 173332127?
The IUPAC name of CID 173332127 (CID 173332127) is not available.
What is the SMILES notation for CID 173332127?
The canonical SMILES for CID 173332127 is CCCCCCCCN(CCCCCCCC)OC(C(=O)O)(C(=O)O)c1ccccc1.[K].[K].
What is the InChIKey of CID 173332127?
The InChIKey is PHLGQDALKXCXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO5.2K/c1-3-5-7-9-11-16-20-26(21-17-12-10-8-6-4-2)31-25(23(27)28,24(29)30)22-18-14-13-15-19-22;;/h13-15,18-19H,3-12,16-17,20-21H2,1-2H3,(H,27,28)(H,29,30);;.
What are the key properties of CID 173332127?
CID 173332127 has a molecular weight of 513.80 g/mol, XLogP of 5.24, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173332127 is sourced from PubChem (CID 173332127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).