sodium;4-[7-carbamoyl-3-[3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]propylcarbamoyl]-3-methylnonan-5-yl]benzenesulfonate;methane

C31H61N4NaO6S+2 — CID 157309002

IUPACsodium;4-[7-carbamoyl-3-[3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]propylcarbamoyl]-3-methylnonan-5-yl]benzenesulfonate;methane
SMILESC.C.CCC(CC(CC(C)(CC)C(=O)NCCC[N+](C)(C)CC(O)C[N+](C)(C)C)c1ccc(S(=O)(=O)[O-])cc1)C(N)=O.[Na+]
InChIInChI=1S/C29H52N4O6S.2CH4.Na/c1-9-22(27(30)35)18-24(23-12-14-26(15-13-23)40(37,38)39)19-29(3,10-2)28(36)31-16-11-17-33(7,8)21-25(34)20-32(4,5)6;;;/h12-15,22,24-25,34H,9-11,16-21H2,1-8H3,(H2-2,30,31,35,36,37,38,39);2*1H4;/q;;;+1/p+1
InChIKeyBCUZOIAWNODZRO-UHFFFAOYSA-O
MW640.91 g/mol
LogP0.31
Rot. Bonds18

About sodium;4-[7-carbamoyl-3-[3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]propylcarbamoyl]-3-methylnonan-5-yl]benzenesulfonate;methane

sodium;4-[7-carbamoyl-3-[3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]propylcarbamoyl]-3-methylnonan-5-yl]benzenesulfonate;methane (PubChem CID 157309002) has the molecular formula C31H61N4NaO6S+2 and a molecular weight of 640.91 g/mol. Its IUPAC name is sodium;4-[7-carbamoyl-3-[3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]propylcarbamoyl]-3-methylnonan-5-yl]benzenesulfonate;methane.

Molecular Properties

Compound Namesodium;4-[7-carbamoyl-3-[3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]propylcarbamoyl]-3-methylnonan-5-yl]benzenesulfonate;methane
PubChem CID157309002
Molecular FormulaC31H61N4NaO6S+2
Molecular Weight640.91 g/mol
Exact Mass640.42
IUPAC Namesodium;4-[7-carbamoyl-3-[3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]propylcarbamoyl]-3-methylnonan-5-yl]benzenesulfonate;methane
SMILESC.C.CCC(CC(CC(C)(CC)C(=O)NCCC[N+](C)(C)CC(O)C[N+](C)(C)C)c1ccc(S(=O)(=O)[O-])cc1)C(N)=O.[Na+]
InChIInChI=1S/C29H52N4O6S.2CH4.Na/c1-9-22(27(30)35)18-24(23-12-14-26(15-13-23)40(37,38)39)19-29(3,10-2)28(36)31-16-11-17-33(7,8)21-25(34)20-32(4,5)6;;;/h12-15,22,24-25,34H,9-11,16-21H2,1-8H3,(H2-2,30,31,35,36,37,38,39);2*1H4;/q;;;+1/p+1
InChIKeyBCUZOIAWNODZRO-UHFFFAOYSA-O
XLogP0.31
TPSA149.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.91
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of sodium;4-[7-carbamoyl-3-[3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]propylcarbamoyl]-3-methylnonan-5-yl]benzenesulfonate;methane?
The IUPAC name of sodium;4-[7-carbamoyl-3-[3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]propylcarbamoyl]-3-methylnonan-5-yl]benzenesulfonate;methane (CID 157309002) is sodium;4-[7-carbamoyl-3-[3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]propylcarbamoyl]-3-methylnonan-5-yl]benzenesulfonate;methane.
What is the SMILES notation for sodium;4-[7-carbamoyl-3-[3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]propylcarbamoyl]-3-methylnonan-5-yl]benzenesulfonate;methane?
The canonical SMILES for sodium;4-[7-carbamoyl-3-[3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]propylcarbamoyl]-3-methylnonan-5-yl]benzenesulfonate;methane is C.C.CCC(CC(CC(C)(CC)C(=O)NCCC[N+](C)(C)CC(O)C[N+](C)(C)C)c1ccc(S(=O)(=O)[O-])cc1)C(N)=O.[Na+].
What is the InChIKey of sodium;4-[7-carbamoyl-3-[3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]propylcarbamoyl]-3-methylnonan-5-yl]benzenesulfonate;methane?
The InChIKey is BCUZOIAWNODZRO-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H52N4O6S.2CH4.Na/c1-9-22(27(30)35)18-24(23-12-14-26(15-13-23)40(37,38)39)19-29(3,10-2)28(36)31-16-11-17-33(7,8)21-25(34)20-32(4,5)6;;;/h12-15,22,24-25,34H,9-11,16-21H2,1-8H3,(H2-2,30,31,35,36,37,38,39);2*1H4;/q;;;+1/p+1.
What are the key properties of sodium;4-[7-carbamoyl-3-[3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]propylcarbamoyl]-3-methylnonan-5-yl]benzenesulfonate;methane?
sodium;4-[7-carbamoyl-3-[3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]propylcarbamoyl]-3-methylnonan-5-yl]benzenesulfonate;methane has a molecular weight of 640.91 g/mol, XLogP of 0.31, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-[7-carbamoyl-3-[3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]propylcarbamoyl]-3-methylnonan-5-yl]benzenesulfonate;methane is sourced from PubChem (CID 157309002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).