CID 161078070

C20H39NNa2O2 — CID 161078070

IUPAC—
SMILES[H]/N=C(\CCCCCCCCCCCCCCCCCC)C(=O)O.[Na].[Na]
InChIInChI=1S/C20H39NO2.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21)20(22)23;;/h21H,2-18H2,1H3,(H,22,23);;/b21-19+;;
InChIKeyCAKDOUSHKJBGAV-TULJFQKGSA-N
MW371.52 g/mol
LogP5.98
Rot. Bonds18

About CID 161078070

CID 161078070 (PubChem CID 161078070) has the molecular formula C20H39NNa2O2 and a molecular weight of 371.52 g/mol.

Molecular Properties

Compound NameCID 161078070
PubChem CID161078070
Molecular FormulaC20H39NNa2O2
Molecular Weight371.52 g/mol
Exact Mass371.28
IUPAC Name—
SMILES[H]/N=C(\CCCCCCCCCCCCCCCCCC)C(=O)O.[Na].[Na]
InChIInChI=1S/C20H39NO2.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21)20(22)23;;/h21H,2-18H2,1H3,(H,22,23);;/b21-19+;;
InChIKeyCAKDOUSHKJBGAV-TULJFQKGSA-N
XLogP5.98
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.52
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-iminohexanoic acid
CID 54447751
CID 57488644
CID 57488644
icosane;oxalic acid
CID 175691290
(E)-2,3-dioctadecylbut-2-enedioic acid
CID 87238050
2-oxotricosanoic acid
CID 5312932
2-oxoheptadecanoic acid
CID 5312901
dodecanoic acid;nitroxyl
CID 175410517
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912
(813C)octadecanoic acid
CID 171379166
decanedioic acid;docosane
CID 158450687

Frequently Asked Questions

What is the IUPAC name of CID 161078070?
The IUPAC name of CID 161078070 (CID 161078070) is not available.
What is the SMILES notation for CID 161078070?
The canonical SMILES for CID 161078070 is [H]/N=C(\CCCCCCCCCCCCCCCCCC)C(=O)O.[Na].[Na].
What is the InChIKey of CID 161078070?
The InChIKey is CAKDOUSHKJBGAV-TULJFQKGSA-N. The full InChI is InChI=1S/C20H39NO2.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21)20(22)23;;/h21H,2-18H2,1H3,(H,22,23);;/b21-19+;;.
What are the key properties of CID 161078070?
CID 161078070 has a molecular weight of 371.52 g/mol, XLogP of 5.98, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161078070 is sourced from PubChem (CID 161078070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).