CID 175857713

C29H58N2NaO3 — CID 175857713

IUPAC—
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)[C@@H](CCC(N)=O)C(=O)O.[Na]
InChIInChI=1S/C29H58N2O3.Na/c1-3-5-7-9-11-13-15-17-19-21-25-31(27(29(33)34)23-24-28(30)32)26-22-20-18-16-14-12-10-8-6-4-2;/h27H,3-26H2,1-2H3,(H2,30,32)(H,33,34);/t27-;/m0./s1
InChIKeyCJUFCLDBPGYJTI-YCBFMBTMSA-N
MW505.78 g/mol
LogP7.47
Rot. Bonds27

About CID 175857713

CID 175857713 (PubChem CID 175857713) has the molecular formula C29H58N2NaO3 and a molecular weight of 505.78 g/mol.

Molecular Properties

Compound NameCID 175857713
PubChem CID175857713
Molecular FormulaC29H58N2NaO3
Molecular Weight505.78 g/mol
Exact Mass505.43
IUPAC Name—
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)[C@@H](CCC(N)=O)C(=O)O.[Na]
InChIInChI=1S/C29H58N2O3.Na/c1-3-5-7-9-11-13-15-17-19-21-25-31(27(29(33)34)23-24-28(30)32)26-22-20-18-16-14-12-10-8-6-4-2;/h27H,3-26H2,1-2H3,(H2,30,32)(H,33,34);/t27-;/m0./s1
InChIKeyCJUFCLDBPGYJTI-YCBFMBTMSA-N
XLogP7.47
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.78
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-amino-2-[butyl(dodecyl)amino]-5-oxopentanoic acid
CID 150171158
5-amino-2-[hydroxy(nonadecyl)amino]-5-oxopentanoic acid
CID 134249161
2-(didecylamino)pentanoic acid
CID 101314079
2-[di(tridecyl)amino]pentanoic acid
CID 101314139
CID 175765431
CID 175765431
CID 175765427
CID 175765427
2-[2-carboxyethyl(hexyl)amino]pentanoic acid
CID 82328380
5-(diaminomethylideneamino)-2-(didecylamino)pentanoic acid
CID 177260030
(2S)-5-amino-2-[bis(dodecanoylamino)amino]-5-oxopentanoic acid
CID 135284923
(2S)-2-[dodecyl(propyl)amino]-4-hydroxybutanoic acid
CID 158745889
CID 158112465
CID 158112465
(2S)-6-amino-2-(dipentylamino)hexanoic acid
CID 57295047

Frequently Asked Questions

What is the IUPAC name of CID 175857713?
The IUPAC name of CID 175857713 (CID 175857713) is not available.
What is the SMILES notation for CID 175857713?
The canonical SMILES for CID 175857713 is CCCCCCCCCCCCN(CCCCCCCCCCCC)[C@@H](CCC(N)=O)C(=O)O.[Na].
What is the InChIKey of CID 175857713?
The InChIKey is CJUFCLDBPGYJTI-YCBFMBTMSA-N. The full InChI is InChI=1S/C29H58N2O3.Na/c1-3-5-7-9-11-13-15-17-19-21-25-31(27(29(33)34)23-24-28(30)32)26-22-20-18-16-14-12-10-8-6-4-2;/h27H,3-26H2,1-2H3,(H2,30,32)(H,33,34);/t27-;/m0./s1.
What are the key properties of CID 175857713?
CID 175857713 has a molecular weight of 505.78 g/mol, XLogP of 7.47, 27 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175857713 is sourced from PubChem (CID 175857713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).