CID 158700486

C30H59NNaO6S — CID 158700486

IUPAC—
SMILESCCCCCCCCCCCCCNC(=O)CC(C(=O)OCCCCCCCCCCCCC)S(=O)(=O)O.[Na]
InChIInChI=1S/C30H59NO6S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-31-29(32)27-28(38(34,35)36)30(33)37-26-24-22-20-18-16-14-12-10-8-6-4-2;/h28H,3-27H2,1-2H3,(H,31,32)(H,34,35,36);
InChIKeyIHMCPCGRJYVWBT-UHFFFAOYSA-N
MW584.86 g/mol
LogP7.53
Rot. Bonds28

About CID 158700486

CID 158700486 (PubChem CID 158700486) has the molecular formula C30H59NNaO6S and a molecular weight of 584.86 g/mol.

Molecular Properties

Compound NameCID 158700486
PubChem CID158700486
Molecular FormulaC30H59NNaO6S
Molecular Weight584.86 g/mol
Exact Mass584.40
IUPAC Name—
SMILESCCCCCCCCCCCCCNC(=O)CC(C(=O)OCCCCCCCCCCCCC)S(=O)(=O)O.[Na]
InChIInChI=1S/C30H59NO6S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-31-29(32)27-28(38(34,35)36)30(33)37-26-24-22-20-18-16-14-12-10-8-6-4-2;/h28H,3-27H2,1-2H3,(H,31,32)(H,34,35,36);
InChIKeyIHMCPCGRJYVWBT-UHFFFAOYSA-N
XLogP7.53
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.86
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-octadecoxy-4-(octadecylamino)-1,4-dioxobutane-2-sulfonic acid
CID 162507978
CID 87803052
CID 87803052
(2R)-4-(octadecylamino)-4-oxo-2-sulfobutanoic acid
CID 76971667
1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid
CID 172862876
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
CID 172742887
4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid
CID 175278383
1-hexoxy-1-oxododecane-2-sulfonic acid
CID 19930611
disodium;hydride;4-oxo-3-sulfo-4-undecoxybutanoic acid
CID 174803129
disodium;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802739
calcium;hydride;4-nonoxy-4-oxo-3-sulfobutanoic acid
CID 174803252
sodium;4-hexoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802925

Frequently Asked Questions

What is the IUPAC name of CID 158700486?
The IUPAC name of CID 158700486 (CID 158700486) is not available.
What is the SMILES notation for CID 158700486?
The canonical SMILES for CID 158700486 is CCCCCCCCCCCCCNC(=O)CC(C(=O)OCCCCCCCCCCCCC)S(=O)(=O)O.[Na].
What is the InChIKey of CID 158700486?
The InChIKey is IHMCPCGRJYVWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H59NO6S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-31-29(32)27-28(38(34,35)36)30(33)37-26-24-22-20-18-16-14-12-10-8-6-4-2;/h28H,3-27H2,1-2H3,(H,31,32)(H,34,35,36);.
What are the key properties of CID 158700486?
CID 158700486 has a molecular weight of 584.86 g/mol, XLogP of 7.53, 28 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158700486 is sourced from PubChem (CID 158700486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).