sodium;4-[6-carbamoyl-1-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-1-oxooctan-4-yl]benzenesulfonate;carbanide;methane

C40H101N4NaO6S — CID 159544902

IUPACsodium;4-[6-carbamoyl-1-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-1-oxooctan-4-yl]benzenesulfonate;carbanide;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.CCC(CC(CC(C)(C)C(=O)NC[N+](C)(C)CC(O)C[N+](C)(C)C)c1ccc(S(=O)(=O)[O-])cc1)C(N)=O.[CH3-].[CH3-].[Na+]
InChIInChI=1S/C26H46N4O6S.12CH4.2CH3.Na/c1-9-19(24(27)32)14-21(20-10-12-23(13-11-20)37(34,35)36)15-26(2,3)25(33)28-18-30(7,8)17-22(31)16-29(4,5)6;;;;;;;;;;;;;;;/h10-13,19,21-22,31H,9,14-18H2,1-8H3,(H2-2,27,28,32,33,34,35,36);12*1H4;2*1H3;/q;;;;;;;;;;;;;2*-1;+1/p+1
InChIKeyMERFUDOWFIAAPY-UHFFFAOYSA-O
MW789.33 g/mol
LogP6.75
Rot. Bonds15

About sodium;4-[6-carbamoyl-1-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-1-oxooctan-4-yl]benzenesulfonate;carbanide;methane

sodium;4-[6-carbamoyl-1-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-1-oxooctan-4-yl]benzenesulfonate;carbanide;methane (PubChem CID 159544902) has the molecular formula C40H101N4NaO6S and a molecular weight of 789.33 g/mol. Its IUPAC name is sodium;4-[6-carbamoyl-1-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-1-oxooctan-4-yl]benzenesulfonate;carbanide;methane.

Molecular Properties

Compound Namesodium;4-[6-carbamoyl-1-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-1-oxooctan-4-yl]benzenesulfonate;carbanide;methane
PubChem CID159544902
Molecular FormulaC40H101N4NaO6S
Molecular Weight789.33 g/mol
Exact Mass788.73
IUPAC Namesodium;4-[6-carbamoyl-1-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-1-oxooctan-4-yl]benzenesulfonate;carbanide;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.CCC(CC(CC(C)(C)C(=O)NC[N+](C)(C)CC(O)C[N+](C)(C)C)c1ccc(S(=O)(=O)[O-])cc1)C(N)=O.[CH3-].[CH3-].[Na+]
InChIInChI=1S/C26H46N4O6S.12CH4.2CH3.Na/c1-9-19(24(27)32)14-21(20-10-12-23(13-11-20)37(34,35)36)15-26(2,3)25(33)28-18-30(7,8)17-22(31)16-29(4,5)6;;;;;;;;;;;;;;;/h10-13,19,21-22,31H,9,14-18H2,1-8H3,(H2-2,27,28,32,33,34,35,36);12*1H4;2*1H3;/q;;;;;;;;;;;;;2*-1;+1/p+1
InChIKeyMERFUDOWFIAAPY-UHFFFAOYSA-O
XLogP6.75
TPSA149.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.33
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium;4-[6-carbamoyl-1-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-1-oxooctan-4-yl]benzenesulfonate;carbanide;methane with MolForge

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Related Compounds

sodium;4-[7-carbamoyl-3-[3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]propylcarbamoyl]-3-methylnonan-5-yl]benzenesulfonate;methane
CID 157309002
[[6-carbamoyl-2,2-dimethyl-4-[[(2-methyl-1-sulfopropan-2-yl)amino]methyl]octanoyl]amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium
CID 89429190
sodium 4-[6-(2-hydroxyethoxy)-5,5-dimethyl-6-oxohexan-3-yl]benzenesulfonate
CID 58782979
sodium 4-heptan-4-ylbenzenesulfonate
CID 164851730
4-(6-methoxy-5,5-dimethyl-6-oxohexan-3-yl)benzenesulfonic acid
CID 89374139
4-[4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis(4-sulfonatophenyl)dotriacontan-2-yl]benzenesulfonate
CID 170529004
sodium 4-[4,6-bis(butoxycarbonyl)-6-methyloctan-2-yl]benzenesulfonate
CID 58819383
sodium 4-nonadecan-3-ylbenzenesulfonate
CID 164851691
sodium 4-tetradecan-3-ylbenzenesulfonate
CID 138394823
amino-(1-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate
CID 139767458
sodium 4-undecan-3-ylbenzenesulfonate
CID 23707964
sodium 4-pentadecan-8-ylbenzenesulfonate
CID 100958990

Frequently Asked Questions

What is the IUPAC name of sodium;4-[6-carbamoyl-1-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-1-oxooctan-4-yl]benzenesulfonate;carbanide;methane?
The IUPAC name of sodium;4-[6-carbamoyl-1-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-1-oxooctan-4-yl]benzenesulfonate;carbanide;methane (CID 159544902) is sodium;4-[6-carbamoyl-1-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-1-oxooctan-4-yl]benzenesulfonate;carbanide;methane.
What is the SMILES notation for sodium;4-[6-carbamoyl-1-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-1-oxooctan-4-yl]benzenesulfonate;carbanide;methane?
The canonical SMILES for sodium;4-[6-carbamoyl-1-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-1-oxooctan-4-yl]benzenesulfonate;carbanide;methane is C.C.C.C.C.C.C.C.C.C.C.C.CCC(CC(CC(C)(C)C(=O)NC[N+](C)(C)CC(O)C[N+](C)(C)C)c1ccc(S(=O)(=O)[O-])cc1)C(N)=O.[CH3-].[CH3-].[Na+].
What is the InChIKey of sodium;4-[6-carbamoyl-1-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-1-oxooctan-4-yl]benzenesulfonate;carbanide;methane?
The InChIKey is MERFUDOWFIAAPY-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H46N4O6S.12CH4.2CH3.Na/c1-9-19(24(27)32)14-21(20-10-12-23(13-11-20)37(34,35)36)15-26(2,3)25(33)28-18-30(7,8)17-22(31)16-29(4,5)6;;;;;;;;;;;;;;;/h10-13,19,21-22,31H,9,14-18H2,1-8H3,(H2-2,27,28,32,33,34,35,36);12*1H4;2*1H3;/q;;;;;;;;;;;;;2*-1;+1/p+1.
What are the key properties of sodium;4-[6-carbamoyl-1-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-1-oxooctan-4-yl]benzenesulfonate;carbanide;methane?
sodium;4-[6-carbamoyl-1-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-1-oxooctan-4-yl]benzenesulfonate;carbanide;methane has a molecular weight of 789.33 g/mol, XLogP of 6.75, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-[6-carbamoyl-1-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-1-oxooctan-4-yl]benzenesulfonate;carbanide;methane is sourced from PubChem (CID 159544902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).