2,2-bis(6-methylheptyl)-3-sulfobutanedioate;bis(2-hydroxyethyl(trimethyl)azanium)

C30H64N2O9S — CID 140573022

IUPAC2,2-bis(6-methylheptyl)-3-sulfobutanedioate;bis(2-hydroxyethyl(trimethyl)azanium)
SMILESCC(C)CCCCCC(CCCCCC(C)C)(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)O.C[N+](C)(C)CCO.C[N+](C)(C)CCO
InChIInChI=1S/C20H38O7S.2C5H14NO/c1-15(2)11-7-5-9-13-20(19(23)24,14-10-6-8-12-16(3)4)17(18(21)22)28(25,26)27;2*1-6(2,3)4-5-7/h15-17H,5-14H2,1-4H3,(H,21,22)(H,23,24)(H,25,26,27);2*7H,4-5H2,1-3H3/q;2*+1/p-2
InChIKeyGFWKCLKXHRXWLT-UHFFFAOYSA-L
MW628.91 g/mol
LogP1.31
Rot. Bonds20

About 2,2-bis(6-methylheptyl)-3-sulfobutanedioate;bis(2-hydroxyethyl(trimethyl)azanium)

2,2-bis(6-methylheptyl)-3-sulfobutanedioate;bis(2-hydroxyethyl(trimethyl)azanium) (PubChem CID 140573022) has the molecular formula C30H64N2O9S and a molecular weight of 628.91 g/mol. Its IUPAC name is 2,2-bis(6-methylheptyl)-3-sulfobutanedioate;bis(2-hydroxyethyl(trimethyl)azanium).

Molecular Properties

Compound Name2,2-bis(6-methylheptyl)-3-sulfobutanedioate;bis(2-hydroxyethyl(trimethyl)azanium)
PubChem CID140573022
Molecular FormulaC30H64N2O9S
Molecular Weight628.91 g/mol
Exact Mass628.43
IUPAC Name2,2-bis(6-methylheptyl)-3-sulfobutanedioate;bis(2-hydroxyethyl(trimethyl)azanium)
SMILESCC(C)CCCCCC(CCCCCC(C)C)(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)O.C[N+](C)(C)CCO.C[N+](C)(C)CCO
InChIInChI=1S/C20H38O7S.2C5H14NO/c1-15(2)11-7-5-9-13-20(19(23)24,14-10-6-8-12-16(3)4)17(18(21)22)28(25,26)27;2*1-6(2,3)4-5-7/h15-17H,5-14H2,1-4H3,(H,21,22)(H,23,24)(H,25,26,27);2*7H,4-5H2,1-3H3/q;2*+1/p-2
InChIKeyGFWKCLKXHRXWLT-UHFFFAOYSA-L
XLogP1.31
TPSA175.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.91
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

dipotassium;2,2-bis(7-methyloctyl)-3-sulfobutanedioate
CID 141499550
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
disodium;2,2-dihexyl-3-sulfobutanedioate
CID 87113414
disodium;2,2-di(hexacosyl)-3-sulfobutanedioate
CID 139794813
barium(2+);3-sulfo-2,2-di(tridecyl)butanedioate
CID 157075336
dipotassium;2,2-bis(2-methylpropyl)-3-sulfobutanedioate
CID 141499570
trimagnesium bis(2,2-didodecyl-3-sulfonatobutanedioate)
CID 172840324
trisodium;2,2-didodecyl-3-sulfonatobutanedioate
CID 172838495
2-hydroxyethyl(trimethyl)azanium;2-hydroxypropanoate
CID 10313496
azane;6-methylheptan-1-ol;sulfuric acid
CID 174550383

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(6-methylheptyl)-3-sulfobutanedioate;bis(2-hydroxyethyl(trimethyl)azanium)?
The IUPAC name of 2,2-bis(6-methylheptyl)-3-sulfobutanedioate;bis(2-hydroxyethyl(trimethyl)azanium) (CID 140573022) is 2,2-bis(6-methylheptyl)-3-sulfobutanedioate;bis(2-hydroxyethyl(trimethyl)azanium).
What is the SMILES notation for 2,2-bis(6-methylheptyl)-3-sulfobutanedioate;bis(2-hydroxyethyl(trimethyl)azanium)?
The canonical SMILES for 2,2-bis(6-methylheptyl)-3-sulfobutanedioate;bis(2-hydroxyethyl(trimethyl)azanium) is CC(C)CCCCCC(CCCCCC(C)C)(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)O.C[N+](C)(C)CCO.C[N+](C)(C)CCO.
What is the InChIKey of 2,2-bis(6-methylheptyl)-3-sulfobutanedioate;bis(2-hydroxyethyl(trimethyl)azanium)?
The InChIKey is GFWKCLKXHRXWLT-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H38O7S.2C5H14NO/c1-15(2)11-7-5-9-13-20(19(23)24,14-10-6-8-12-16(3)4)17(18(21)22)28(25,26)27;2*1-6(2,3)4-5-7/h15-17H,5-14H2,1-4H3,(H,21,22)(H,23,24)(H,25,26,27);2*7H,4-5H2,1-3H3/q;2*+1/p-2.
What are the key properties of 2,2-bis(6-methylheptyl)-3-sulfobutanedioate;bis(2-hydroxyethyl(trimethyl)azanium)?
2,2-bis(6-methylheptyl)-3-sulfobutanedioate;bis(2-hydroxyethyl(trimethyl)azanium) has a molecular weight of 628.91 g/mol, XLogP of 1.31, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(6-methylheptyl)-3-sulfobutanedioate;bis(2-hydroxyethyl(trimethyl)azanium) is sourced from PubChem (CID 140573022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).