3-carboxybutyl-dimethyl-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]azanium

C14H27N2O3+ — CID 177114591

IUPAC3-carboxybutyl-dimethyl-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]azanium
SMILESC=C(C)C(=O)N(C)CC[N+](C)(C)CCC(C)C(=O)O
InChIInChI=1S/C14H26N2O3/c1-11(2)13(17)15(4)8-10-16(5,6)9-7-12(3)14(18)19/h12H,1,7-10H2,2-6H3/p+1
InChIKeyVFPWPUOULUVYIU-UHFFFAOYSA-O
MW271.38 g/mol
LogP1.21
Rot. Bonds8

About 3-carboxybutyl-dimethyl-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]azanium

3-carboxybutyl-dimethyl-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]azanium (PubChem CID 177114591) has the molecular formula C14H27N2O3+ and a molecular weight of 271.38 g/mol. Its IUPAC name is 3-carboxybutyl-dimethyl-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]azanium.

Molecular Properties

Compound Name3-carboxybutyl-dimethyl-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]azanium
PubChem CID177114591
Molecular FormulaC14H27N2O3+
Molecular Weight271.38 g/mol
Exact Mass271.20
IUPAC Name3-carboxybutyl-dimethyl-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]azanium
SMILESC=C(C)C(=O)N(C)CC[N+](C)(C)CCC(C)C(=O)O
InChIInChI=1S/C14H26N2O3/c1-11(2)13(17)15(4)8-10-16(5,6)9-7-12(3)14(18)19/h12H,1,7-10H2,2-6H3/p+1
InChIKeyVFPWPUOULUVYIU-UHFFFAOYSA-O
XLogP1.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-Carboxypropyl(2-methylprop-2-enoyl)amino]-ethyl-dimethylazanium
CID 53718380
4-[Methyl(2-methylprop-2-enoyl)amino]butanoic acid
CID 90740436
2-Methyl-4-[methyl(2-methylprop-2-enoyl)amino]butanoic acid
CID 91152299
2-Methyl-4-[methyl(prop-2-enoyl)amino]butanoic acid
CID 91367290
2-[[Methyl(2-methylprop-2-enoyl)amino]methyl]butanoic acid
CID 91567351
3-[Bis(2-methylpropyl)carbamoyl]but-3-enoic acid
CID 139662487
3-[Bis(3-methylbutyl)carbamoyl]but-3-enoic acid
CID 139662488
4-[Dimethyl-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]azaniumyl]-2-methylbutanoate
CID 177114590
3-Carboxypropyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium
CID 22178971
4-[Methyl(3-methylbut-2-enoyl)amino]butanoic acid
CID 43151786
4-[[2-[Ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-methylamino]butanoic acid
CID 55006027
4-[[2-[Ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-propan-2-ylamino]butanoic acid
CID 60832996

Frequently Asked Questions

What is the IUPAC name of 3-carboxybutyl-dimethyl-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]azanium?
The IUPAC name of 3-carboxybutyl-dimethyl-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]azanium (CID 177114591) is 3-carboxybutyl-dimethyl-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]azanium.
What is the SMILES notation for 3-carboxybutyl-dimethyl-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]azanium?
The canonical SMILES for 3-carboxybutyl-dimethyl-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]azanium is C=C(C)C(=O)N(C)CC[N+](C)(C)CCC(C)C(=O)O.
What is the InChIKey of 3-carboxybutyl-dimethyl-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]azanium?
The InChIKey is VFPWPUOULUVYIU-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H26N2O3/c1-11(2)13(17)15(4)8-10-16(5,6)9-7-12(3)14(18)19/h12H,1,7-10H2,2-6H3/p+1.
What are the key properties of 3-carboxybutyl-dimethyl-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]azanium?
3-carboxybutyl-dimethyl-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]azanium has a molecular weight of 271.38 g/mol, XLogP of 1.21, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxybutyl-dimethyl-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]azanium is sourced from PubChem (CID 177114591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).