CID 170845356

C22H41NNa2O6S — CID 170845356

IUPAC—
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)CC(C(=O)O)S(=O)(=O)O.[Na].[Na]
InChIInChI=1S/C22H41NO6S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(24)19-20(22(25)26)30(27,28)29;;/h9-10,20H,2-8,11-19H2,1H3,(H,23,24)(H,25,26)(H,27,28,29);;/b10-9-;;
InChIKeySPMWUBFFVJFOSR-XXAVUKJNSA-N
MW493.62 g/mol
LogP4.11
Rot. Bonds20

About CID 170845356

CID 170845356 (PubChem CID 170845356) has the molecular formula C22H41NNa2O6S and a molecular weight of 493.62 g/mol.

Molecular Properties

Compound NameCID 170845356
PubChem CID170845356
Molecular FormulaC22H41NNa2O6S
Molecular Weight493.62 g/mol
Exact Mass493.24
IUPAC Name—
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)CC(C(=O)O)S(=O)(=O)O.[Na].[Na]
InChIInChI=1S/C22H41NO6S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(24)19-20(22(25)26)30(27,28)29;;/h9-10,20H,2-8,11-19H2,1H3,(H,23,24)(H,25,26)(H,27,28,29);;/b10-9-;;
InChIKeySPMWUBFFVJFOSR-XXAVUKJNSA-N
XLogP4.11
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.62
LogP ≤ 54.11
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-(octadecylamino)-4-oxo-2-sulfobutanoic acid
CID 76971667
CID 170853916
CID 170853916
4-[[(Z)-octadec-9-enyl]amino]-4-oxo-3-sulfobutanoic acid
CID 20846321
disodium;4-[[(E)-octadec-9-enyl]amino]-4-oxo-2-sulfonatobutanoate
CID 11970577
4-[2-[2-[[(E)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-2-sulfobutanoic acid
CID 6437440
CID 170840043
CID 170840043
N-hexadecyloctadec-9-enamide;sulfuric acid
CID 173436685
CID 158700486
CID 158700486
(E)-2-[2-(octadecylamino)-2-oxoethyl]icos-3-enoic acid
CID 155278641
1-octadecoxy-4-(octadecylamino)-1,4-dioxobutane-2-sulfonic acid
CID 162507978
(E)-N-pentadecyloctadec-9-enamide
CID 166963229
(Z)-N-tetradecyldocos-13-enamide
CID 142707286

Frequently Asked Questions

What is the IUPAC name of CID 170845356?
The IUPAC name of CID 170845356 (CID 170845356) is not available.
What is the SMILES notation for CID 170845356?
The canonical SMILES for CID 170845356 is CCCCCCCC/C=C\CCCCCCCCNC(=O)CC(C(=O)O)S(=O)(=O)O.[Na].[Na].
What is the InChIKey of CID 170845356?
The InChIKey is SPMWUBFFVJFOSR-XXAVUKJNSA-N. The full InChI is InChI=1S/C22H41NO6S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(24)19-20(22(25)26)30(27,28)29;;/h9-10,20H,2-8,11-19H2,1H3,(H,23,24)(H,25,26)(H,27,28,29);;/b10-9-;;.
What are the key properties of CID 170845356?
CID 170845356 has a molecular weight of 493.62 g/mol, XLogP of 4.11, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170845356 is sourced from PubChem (CID 170845356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).