CID 170840043

C25H45NNa2O8S — CID 170840043

IUPAC—
SMILESCCCCCCCCC=CCCCCCCCC(=O)NCC(C)OC(=O)CC(C(=O)O)S(=O)(=O)O.[Na].[Na]
InChIInChI=1S/C25H45NO8S.2Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)26-20-21(2)34-24(28)19-22(25(29)30)35(31,32)33;;/h10-11,21-22H,3-9,12-20H2,1-2H3,(H,26,27)(H,29,30)(H,31,32,33);;
InChIKeyGDMFOJQTSMLQJL-UHFFFAOYSA-N
MW565.68 g/mol
LogP4.04
Rot. Bonds22

About CID 170840043

CID 170840043 (PubChem CID 170840043) has the molecular formula C25H45NNa2O8S and a molecular weight of 565.68 g/mol.

Molecular Properties

Compound NameCID 170840043
PubChem CID170840043
Molecular FormulaC25H45NNa2O8S
Molecular Weight565.68 g/mol
Exact Mass565.27
IUPAC Name—
SMILESCCCCCCCCC=CCCCCCCCC(=O)NCC(C)OC(=O)CC(C(=O)O)S(=O)(=O)O.[Na].[Na]
InChIInChI=1S/C25H45NO8S.2Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)26-20-21(2)34-24(28)19-22(25(29)30)35(31,32)33;;/h10-11,21-22H,3-9,12-20H2,1-2H3,(H,26,27)(H,29,30)(H,31,32,33);;
InChIKeyGDMFOJQTSMLQJL-UHFFFAOYSA-N
XLogP4.04
TPSA147.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.68
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

disodium;4-[1-[[(E)-octadec-9-enoyl]amino]propan-2-yloxy]-4-oxo-2-sulfonatobutanoate
CID 6437274
4-[2-[2-[[(E)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-2-sulfobutanoic acid
CID 6437440
CID 170845356
CID 170845356
1-[[(Z)-octadec-9-enoyl]amino]propan-2-yl 2-tetradecylsulfanylacetate
CID 87967820
CID 158735342
CID 158735342
4-[2-[2-hydroxyethyl(octadec-9-enoyl)amino]ethoxy]-4-oxo-2-sulfobutanoic acid
CID 20981966
N-hexadecyloctadec-9-enamide;sulfuric acid
CID 173436685
2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid
CID 6437033
2-(tetracos-15-enoylamino)ethanesulfonic acid
CID 53394525
butan-2-yl (Z)-octadec-9-enoate
CID 12739678
(2R)-4-(octadecylamino)-4-oxo-2-sulfobutanoic acid
CID 76971667
4-[[(Z)-octadec-9-enyl]amino]-4-oxo-3-sulfobutanoic acid
CID 20846321

Frequently Asked Questions

What is the IUPAC name of CID 170840043?
The IUPAC name of CID 170840043 (CID 170840043) is not available.
What is the SMILES notation for CID 170840043?
The canonical SMILES for CID 170840043 is CCCCCCCCC=CCCCCCCCC(=O)NCC(C)OC(=O)CC(C(=O)O)S(=O)(=O)O.[Na].[Na].
What is the InChIKey of CID 170840043?
The InChIKey is GDMFOJQTSMLQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO8S.2Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)26-20-21(2)34-24(28)19-22(25(29)30)35(31,32)33;;/h10-11,21-22H,3-9,12-20H2,1-2H3,(H,26,27)(H,29,30)(H,31,32,33);;.
What are the key properties of CID 170840043?
CID 170840043 has a molecular weight of 565.68 g/mol, XLogP of 4.04, 22 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170840043 is sourced from PubChem (CID 170840043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).