3-carboxypropyl-dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azanium

C14H27N2O3+ — CID 118143845

IUPAC3-carboxypropyl-dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azanium
SMILESC=C(C)C(=O)NCCCC[N+](C)(C)CCCC(=O)O
InChIInChI=1S/C14H26N2O3/c1-12(2)14(19)15-9-5-6-10-16(3,4)11-7-8-13(17)18/h1,5-11H2,2-4H3,(H-,15,17,18,19)/p+1
InChIKeyQGJBDLALJOXBDV-UHFFFAOYSA-O
MW271.38 g/mol
LogP1.40
Rot. Bonds10

About 3-carboxypropyl-dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azanium

3-carboxypropyl-dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azanium (PubChem CID 118143845) has the molecular formula C14H27N2O3+ and a molecular weight of 271.38 g/mol. Its IUPAC name is 3-carboxypropyl-dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azanium.

Molecular Properties

Compound Name3-carboxypropyl-dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azanium
PubChem CID118143845
Molecular FormulaC14H27N2O3+
Molecular Weight271.38 g/mol
Exact Mass271.20
IUPAC Name3-carboxypropyl-dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azanium
SMILESC=C(C)C(=O)NCCCC[N+](C)(C)CCCC(=O)O
InChIInChI=1S/C14H26N2O3/c1-12(2)14(19)15-9-5-6-10-16(3,4)11-7-8-13(17)18/h1,5-11H2,2-4H3,(H-,15,17,18,19)/p+1
InChIKeyQGJBDLALJOXBDV-UHFFFAOYSA-O
XLogP1.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-Carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 12851418
3-Carboxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 17865166
4-[(2-Methylacryloyl)amino]butanoic acid
CID 18798151
3-(Ethylcarbamoyl)but-3-enoic acid
CID 19792300
acetic acid;N-[2-(diethylamino)ethyl]-2-methylprop-2-enamide
CID 19969290
2-[Bis(carboxymethyl)amino]-4-(2-methylprop-2-enoylamino)butanoic acid
CID 20633846
2-[[3-(2-Methylprop-2-enoylamino)propanoylamino]methyl]butanedioic acid
CID 21335617
2-Carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium
CID 22178958
carbonic acid;N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide
CID 22402579
4-[[(E)-but-2-enoyl]amino]butanoic acid
CID 24695574
[3-Carboxypropyl(2-methylprop-2-enoyl)amino]-ethyl-dimethylazanium
CID 53718380
3-(Butylcarbamoyl)but-3-enoic acid
CID 53986384

Frequently Asked Questions

What is the IUPAC name of 3-carboxypropyl-dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azanium?
The IUPAC name of 3-carboxypropyl-dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azanium (CID 118143845) is 3-carboxypropyl-dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azanium.
What is the SMILES notation for 3-carboxypropyl-dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azanium?
The canonical SMILES for 3-carboxypropyl-dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azanium is C=C(C)C(=O)NCCCC[N+](C)(C)CCCC(=O)O.
What is the InChIKey of 3-carboxypropyl-dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azanium?
The InChIKey is QGJBDLALJOXBDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H26N2O3/c1-12(2)14(19)15-9-5-6-10-16(3,4)11-7-8-13(17)18/h1,5-11H2,2-4H3,(H-,15,17,18,19)/p+1.
What are the key properties of 3-carboxypropyl-dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azanium?
3-carboxypropyl-dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azanium has a molecular weight of 271.38 g/mol, XLogP of 1.40, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxypropyl-dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azanium is sourced from PubChem (CID 118143845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).