CID 146586315

C25H50N2NaO3 — CID 146586315

IUPAC—
SMILESCCCCCCCC/C=C\CCCCCCCCNCCN(CCO)CCC(=O)O.[Na]
InChIInChI=1S/C25H50N2O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-20-22-27(23-24-28)21-18-25(29)30;/h9-10,26,28H,2-8,11-24H2,1H3,(H,29,30);/b10-9-;
InChIKeyDCBOIXOIZVFLQB-KVVVOXFISA-N
MW449.68 g/mol
LogP5.00
Rot. Bonds24

About CID 146586315

CID 146586315 (PubChem CID 146586315) has the molecular formula C25H50N2NaO3 and a molecular weight of 449.68 g/mol.

Molecular Properties

Compound NameCID 146586315
PubChem CID146586315
Molecular FormulaC25H50N2NaO3
Molecular Weight449.68 g/mol
Exact Mass449.37
IUPAC Name—
SMILESCCCCCCCC/C=C\CCCCCCCCNCCN(CCO)CCC(=O)O.[Na]
InChIInChI=1S/C25H50N2O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-20-22-27(23-24-28)21-18-25(29)30;/h9-10,26,28H,2-8,11-24H2,1H3,(H,29,30);/b10-9-;
InChIKeyDCBOIXOIZVFLQB-KVVVOXFISA-N
XLogP5.00
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.68
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(decylamino)ethyl-(2-hydroxyethyl)amino]propanoic acid
CID 150216454
2-[bis(2-hydroxyethyl)amino]ethanol;octadec-9-enoic acid;sulfuric acid
CID 173461101
(Z)-docos-13-enoic acid;2-[[(Z)-octadec-9-enyl]amino]ethanol
CID 87840086
2-[bis(2-hydroxyethyl)amino]ethanol;2-(pentylamino)acetic acid
CID 174675948
2-[bis(2-hydroxyethyl)amino]ethanol;bis((9Z,12Z)-octadeca-9,12-dienoic acid)
CID 6455046
2-[bis(2-hydroxyethyl)amino]ethanol;(9Z,12Z)-octadeca-9,12-dienoic acid
CID 6441715
3-[hexyl(2-hydroxyethyl)amino]propanoic acid
CID 82329561
3-[2-(dodecylamino)ethyl-(2-hydroxyethyl)amino]propan-1-ol
CID 134519108
3-[2-[2-carboxyethyl-[(Z)-octadec-9-enyl]amino]ethyl-ethylamino]propanoic acid
CID 171721083
N,N-dipropylpropan-1-amine;(Z)-octadec-9-enoic acid
CID 173188993
N',N'-diethyl-N-octadec-9-enylethane-1,2-diamine;phosphoric acid
CID 173455430
(E)-N-[2-[ethyl(2-hydroxyethyl)amino]ethyl]octadec-9-enamide
CID 6437128

Frequently Asked Questions

What is the IUPAC name of CID 146586315?
The IUPAC name of CID 146586315 (CID 146586315) is not available.
What is the SMILES notation for CID 146586315?
The canonical SMILES for CID 146586315 is CCCCCCCC/C=C\CCCCCCCCNCCN(CCO)CCC(=O)O.[Na].
What is the InChIKey of CID 146586315?
The InChIKey is DCBOIXOIZVFLQB-KVVVOXFISA-N. The full InChI is InChI=1S/C25H50N2O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-20-22-27(23-24-28)21-18-25(29)30;/h9-10,26,28H,2-8,11-24H2,1H3,(H,29,30);/b10-9-;.
What are the key properties of CID 146586315?
CID 146586315 has a molecular weight of 449.68 g/mol, XLogP of 5.00, 24 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146586315 is sourced from PubChem (CID 146586315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).