1-carboxybutyl-dimethyl-(prop-2-enoylamino)azanium

C10H19N2O3+ — CID 87572608

IUPAC1-carboxybutyl-dimethyl-(prop-2-enoylamino)azanium
SMILESC=CC(=O)N[N+](C)(C)C(CCC)C(=O)O
InChIInChI=1S/C10H18N2O3/c1-5-7-8(10(14)15)12(3,4)11-9(13)6-2/h6,8H,2,5,7H2,1,3-4H3,(H-,11,13,14,15)/p+1
InChIKeyIKVMRQXEQRKTPV-UHFFFAOYSA-O
MW215.27 g/mol
LogP0.53
Rot. Bonds6

About 1-carboxybutyl-dimethyl-(prop-2-enoylamino)azanium

1-carboxybutyl-dimethyl-(prop-2-enoylamino)azanium (PubChem CID 87572608) has the molecular formula C10H19N2O3+ and a molecular weight of 215.27 g/mol. Its IUPAC name is 1-carboxybutyl-dimethyl-(prop-2-enoylamino)azanium.

Molecular Properties

Compound Name1-carboxybutyl-dimethyl-(prop-2-enoylamino)azanium
PubChem CID87572608
Molecular FormulaC10H19N2O3+
Molecular Weight215.27 g/mol
Exact Mass215.14
IUPAC Name1-carboxybutyl-dimethyl-(prop-2-enoylamino)azanium
SMILESC=CC(=O)N[N+](C)(C)C(CCC)C(=O)O
InChIInChI=1S/C10H18N2O3/c1-5-7-8(10(14)15)12(3,4)11-9(13)6-2/h6,8H,2,5,7H2,1,3-4H3,(H-,11,13,14,15)/p+1
InChIKeyIKVMRQXEQRKTPV-UHFFFAOYSA-O
XLogP0.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-carboxybutyl-dimethyl-(prop-2-enoylamino)azanium?
The IUPAC name of 1-carboxybutyl-dimethyl-(prop-2-enoylamino)azanium (CID 87572608) is 1-carboxybutyl-dimethyl-(prop-2-enoylamino)azanium.
What is the SMILES notation for 1-carboxybutyl-dimethyl-(prop-2-enoylamino)azanium?
The canonical SMILES for 1-carboxybutyl-dimethyl-(prop-2-enoylamino)azanium is C=CC(=O)N[N+](C)(C)C(CCC)C(=O)O.
What is the InChIKey of 1-carboxybutyl-dimethyl-(prop-2-enoylamino)azanium?
The InChIKey is IKVMRQXEQRKTPV-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H18N2O3/c1-5-7-8(10(14)15)12(3,4)11-9(13)6-2/h6,8H,2,5,7H2,1,3-4H3,(H-,11,13,14,15)/p+1.
What are the key properties of 1-carboxybutyl-dimethyl-(prop-2-enoylamino)azanium?
1-carboxybutyl-dimethyl-(prop-2-enoylamino)azanium has a molecular weight of 215.27 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carboxybutyl-dimethyl-(prop-2-enoylamino)azanium is sourced from PubChem (CID 87572608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).