sodium;4-carbamoyl-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate;methane

C29H75N4NaO5+2 — CID 157118517

IUPACsodium;4-carbamoyl-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate;methane
SMILESC.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)C(=O)[O-])C(N)=O.[Na+]
InChIInChI=1S/C21H42N4O5.8CH4.Na/c1-9-15(18(22)27)10-16(19(28)29)11-21(2,3)20(30)23-14-25(7,8)13-17(26)12-24(4,5)6;;;;;;;;;/h15-17,26H,9-14H2,1-8H3,(H2-2,22,23,27,28,29,30);8*1H4;/q;;;;;;;;;+1/p+1
InChIKeyAHRKJJDUWDWNLD-UHFFFAOYSA-O
MW582.93 g/mol
LogP0.98
Rot. Bonds14

About sodium;4-carbamoyl-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate;methane

sodium;4-carbamoyl-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate;methane (PubChem CID 157118517) has the molecular formula C29H75N4NaO5+2 and a molecular weight of 582.93 g/mol. Its IUPAC name is sodium;4-carbamoyl-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate;methane.

Molecular Properties

Compound Namesodium;4-carbamoyl-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate;methane
PubChem CID157118517
Molecular FormulaC29H75N4NaO5+2
Molecular Weight582.93 g/mol
Exact Mass582.56
IUPAC Namesodium;4-carbamoyl-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate;methane
SMILESC.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)C(=O)[O-])C(N)=O.[Na+]
InChIInChI=1S/C21H42N4O5.8CH4.Na/c1-9-15(18(22)27)10-16(19(28)29)11-21(2,3)20(30)23-14-25(7,8)13-17(26)12-24(4,5)6;;;;;;;;;/h15-17,26H,9-14H2,1-8H3,(H2-2,22,23,27,28,29,30);8*1H4;/q;;;;;;;;;+1/p+1
InChIKeyAHRKJJDUWDWNLD-UHFFFAOYSA-O
XLogP0.98
TPSA132.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.93
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;4-carbamoyl-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate;methane?
The IUPAC name of sodium;4-carbamoyl-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate;methane (CID 157118517) is sodium;4-carbamoyl-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate;methane.
What is the SMILES notation for sodium;4-carbamoyl-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate;methane?
The canonical SMILES for sodium;4-carbamoyl-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate;methane is 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)C(=O)[O-])C(N)=O.[Na+].
What is the InChIKey of sodium;4-carbamoyl-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate;methane?
The InChIKey is AHRKJJDUWDWNLD-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H42N4O5.8CH4.Na/c1-9-15(18(22)27)10-16(19(28)29)11-21(2,3)20(30)23-14-25(7,8)13-17(26)12-24(4,5)6;;;;;;;;;/h15-17,26H,9-14H2,1-8H3,(H2-2,22,23,27,28,29,30);8*1H4;/q;;;;;;;;;+1/p+1.
What are the key properties of sodium;4-carbamoyl-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate;methane?
sodium;4-carbamoyl-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate;methane has a molecular weight of 582.93 g/mol, XLogP of 0.98, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-carbamoyl-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate;methane is sourced from PubChem (CID 157118517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).