2-[4-(dimethylamino)butylcarbamoyl]prop-2-enyl hydrogen sulfate

C10H20N2O5S — CID 122611112

IUPAC2-[4-(dimethylamino)butylcarbamoyl]prop-2-enyl hydrogen sulfate
SMILESC=C(COS(=O)(=O)O)C(=O)NCCCCN(C)C
InChIInChI=1S/C10H20N2O5S/c1-9(8-17-18(14,15)16)10(13)11-6-4-5-7-12(2)3/h1,4-8H2,2-3H3,(H,11,13)(H,14,15,16)
InChIKeyTWCBNHPMPUORFJ-UHFFFAOYSA-N
MW280.35 g/mol
LogP-0.18
Rot. Bonds9

About 2-[4-(dimethylamino)butylcarbamoyl]prop-2-enyl hydrogen sulfate

2-[4-(dimethylamino)butylcarbamoyl]prop-2-enyl hydrogen sulfate (PubChem CID 122611112) has the molecular formula C10H20N2O5S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-[4-(dimethylamino)butylcarbamoyl]prop-2-enyl hydrogen sulfate.

Molecular Properties

Compound Name2-[4-(dimethylamino)butylcarbamoyl]prop-2-enyl hydrogen sulfate
PubChem CID122611112
Molecular FormulaC10H20N2O5S
Molecular Weight280.35 g/mol
Exact Mass280.11
IUPAC Name2-[4-(dimethylamino)butylcarbamoyl]prop-2-enyl hydrogen sulfate
SMILESC=C(COS(=O)(=O)O)C(=O)NCCCCN(C)C
InChIInChI=1S/C10H20N2O5S/c1-9(8-17-18(14,15)16)10(13)11-6-4-5-7-12(2)3/h1,4-8H2,2-3H3,(H,11,13)(H,14,15,16)
InChIKeyTWCBNHPMPUORFJ-UHFFFAOYSA-N
XLogP-0.18
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(prop-2-enylcarbamoyl)prop-2-enyl hydrogen sulfate
CID 87188026
N'-[3-(dimethylamino)propyl]-N-ethyloxamide
CID 45000040
N'-(2-chloroethyl)-N-[3-(dimethylamino)propyl]oxamide
CID 108513916
N-[3-(dimethylamino)propyl]-3,3-dimethyl-2-methylidenebutanamide
CID 162373354
2-(2-methylidenepentanoylamino)ethyl hydrogen sulfate
CID 140572936
N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide;prop-1-ene
CID 91268844
N-[3-(dimethylamino)propyl]-N'-(3-ethoxypropyl)oxamide
CID 108505282
N-butyl-2-methylprop-2-enamide;bis(N,N-dimethylmethanamine);methyl hydrogen sulfate
CID 173048694
4-[methyl-[4-(2-methylprop-2-enoylamino)butyl]amino]butane-1-sulfonic acid
CID 170161162
ethyl 2-[[4-(dimethylamino)butylamino]methyl]prop-2-enoate
CID 103244790
2-(dimethylamino)ethyl hydrogen sulfate;2-methylprop-2-enoic acid
CID 158681653
2-(dimethylamino)ethyl hydrogen sulfate
CID 12574414

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)butylcarbamoyl]prop-2-enyl hydrogen sulfate?
The IUPAC name of 2-[4-(dimethylamino)butylcarbamoyl]prop-2-enyl hydrogen sulfate (CID 122611112) is 2-[4-(dimethylamino)butylcarbamoyl]prop-2-enyl hydrogen sulfate.
What is the SMILES notation for 2-[4-(dimethylamino)butylcarbamoyl]prop-2-enyl hydrogen sulfate?
The canonical SMILES for 2-[4-(dimethylamino)butylcarbamoyl]prop-2-enyl hydrogen sulfate is C=C(COS(=O)(=O)O)C(=O)NCCCCN(C)C.
What is the InChIKey of 2-[4-(dimethylamino)butylcarbamoyl]prop-2-enyl hydrogen sulfate?
The InChIKey is TWCBNHPMPUORFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O5S/c1-9(8-17-18(14,15)16)10(13)11-6-4-5-7-12(2)3/h1,4-8H2,2-3H3,(H,11,13)(H,14,15,16).
What are the key properties of 2-[4-(dimethylamino)butylcarbamoyl]prop-2-enyl hydrogen sulfate?
2-[4-(dimethylamino)butylcarbamoyl]prop-2-enyl hydrogen sulfate has a molecular weight of 280.35 g/mol, XLogP of -0.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)butylcarbamoyl]prop-2-enyl hydrogen sulfate is sourced from PubChem (CID 122611112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).