azane;2,2-di(pentadecyl)-3-sulfobutanedioic acid

C34H72N2O7S — CID 173238893

IUPACazane;2,2-di(pentadecyl)-3-sulfobutanedioic acid
SMILESCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)(C(=O)O)C(C(=O)O)S(=O)(=O)O.N.N
InChIInChI=1S/C34H66O7S.2H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(33(37)38,31(32(35)36)42(39,40)41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h31H,3-30H2,1-2H3,(H,35,36)(H,37,38)(H,39,40,41);2*1H3
InChIKeyFLJAVXLEFKEXNS-UHFFFAOYSA-N
MW653.02 g/mol
LogP10.69
Rot. Bonds32

About azane;2,2-di(pentadecyl)-3-sulfobutanedioic acid

azane;2,2-di(pentadecyl)-3-sulfobutanedioic acid (PubChem CID 173238893) has the molecular formula C34H72N2O7S and a molecular weight of 653.02 g/mol. Its IUPAC name is azane;2,2-di(pentadecyl)-3-sulfobutanedioic acid.

Molecular Properties

Compound Nameazane;2,2-di(pentadecyl)-3-sulfobutanedioic acid
PubChem CID173238893
Molecular FormulaC34H72N2O7S
Molecular Weight653.02 g/mol
Exact Mass652.51
IUPAC Nameazane;2,2-di(pentadecyl)-3-sulfobutanedioic acid
SMILESCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)(C(=O)O)C(C(=O)O)S(=O)(=O)O.N.N
InChIInChI=1S/C34H66O7S.2H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(33(37)38,31(32(35)36)42(39,40)41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h31H,3-30H2,1-2H3,(H,35,36)(H,37,38)(H,39,40,41);2*1H3
InChIKeyFLJAVXLEFKEXNS-UHFFFAOYSA-N
XLogP10.69
TPSA198.97 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.02
LogP ≤ 510.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

azane;2,2-dihexyl-3-sulfobutanedioic acid
CID 173036583
azane;2,2-didodecyl-3-sulfobutanedioic acid
CID 173238883
2-hexyl-2-octyl-3-sulfobutanedioic acid
CID 88666278
CID 87087473
CID 87087473
2-butyl-2-nonyl-3-sulfobutanedioic acid
CID 88777214
(E)-but-2-enedioic acid;2,2-dioctyl-3-sulfobutanedioic acid
CID 162308281
2-dodecyl-2-(3-methylbutyl)-3-sulfobutanedioic acid
CID 22623553
2-[bis(2-hydroxyethyl)amino]ethanol;2,2-didecyl-3-sulfobutanedioic acid
CID 158676054
2,2-bis(2-pentadecoxyethyl)-3-sulfobutanedioic acid
CID 142735513
dilithium;2,2-di(docosyl)-3-sulfobutanedioate
CID 139794779
dilithium;2,2-dihexadecyl-3-sulfobutanedioate
CID 139794854
dilithium;2,2-di(hexacosyl)-3-sulfobutanedioate
CID 139794815

Frequently Asked Questions

What is the IUPAC name of azane;2,2-di(pentadecyl)-3-sulfobutanedioic acid?
The IUPAC name of azane;2,2-di(pentadecyl)-3-sulfobutanedioic acid (CID 173238893) is azane;2,2-di(pentadecyl)-3-sulfobutanedioic acid.
What is the SMILES notation for azane;2,2-di(pentadecyl)-3-sulfobutanedioic acid?
The canonical SMILES for azane;2,2-di(pentadecyl)-3-sulfobutanedioic acid is CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)(C(=O)O)C(C(=O)O)S(=O)(=O)O.N.N.
What is the InChIKey of azane;2,2-di(pentadecyl)-3-sulfobutanedioic acid?
The InChIKey is FLJAVXLEFKEXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66O7S.2H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(33(37)38,31(32(35)36)42(39,40)41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h31H,3-30H2,1-2H3,(H,35,36)(H,37,38)(H,39,40,41);2*1H3.
What are the key properties of azane;2,2-di(pentadecyl)-3-sulfobutanedioic acid?
azane;2,2-di(pentadecyl)-3-sulfobutanedioic acid has a molecular weight of 653.02 g/mol, XLogP of 10.69, 32 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2,2-di(pentadecyl)-3-sulfobutanedioic acid is sourced from PubChem (CID 173238893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).