3-carboxypropyl-dimethyl-[6-(prop-2-enoylamino)hexyl]azanium

C15H29N2O3+ — CID 118143398

IUPAC3-carboxypropyl-dimethyl-[6-(prop-2-enoylamino)hexyl]azanium
SMILESC=CC(=O)NCCCCCC[N+](C)(C)CCCC(=O)O
InChIInChI=1S/C15H28N2O3/c1-4-14(18)16-11-7-5-6-8-12-17(2,3)13-9-10-15(19)20/h4H,1,5-13H2,2-3H3,(H-,16,18,19,20)/p+1
InChIKeyWXJFUFZMOVFMMC-UHFFFAOYSA-O
MW285.41 g/mol
LogP1.79
Rot. Bonds12

About 3-carboxypropyl-dimethyl-[6-(prop-2-enoylamino)hexyl]azanium

3-carboxypropyl-dimethyl-[6-(prop-2-enoylamino)hexyl]azanium (PubChem CID 118143398) has the molecular formula C15H29N2O3+ and a molecular weight of 285.41 g/mol. Its IUPAC name is 3-carboxypropyl-dimethyl-[6-(prop-2-enoylamino)hexyl]azanium.

Molecular Properties

Compound Name3-carboxypropyl-dimethyl-[6-(prop-2-enoylamino)hexyl]azanium
PubChem CID118143398
Molecular FormulaC15H29N2O3+
Molecular Weight285.41 g/mol
Exact Mass285.22
IUPAC Name3-carboxypropyl-dimethyl-[6-(prop-2-enoylamino)hexyl]azanium
SMILESC=CC(=O)NCCCCCC[N+](C)(C)CCCC(=O)O
InChIInChI=1S/C15H28N2O3/c1-4-14(18)16-11-7-5-6-8-12-17(2,3)13-9-10-15(19)20/h4H,1,5-13H2,2-3H3,(H-,16,18,19,20)/p+1
InChIKeyWXJFUFZMOVFMMC-UHFFFAOYSA-O
XLogP1.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.79
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-[5-(prop-2-enoylamino)pentyl]azanium
CID 172678447
4-carboxybutyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium
CID 172711570
3-[dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]propanoate
CID 172678446
15-(prop-2-enoylamino)pentadecanoic acid
CID 71528159
CID 131887558
CID 131887558
dimethyl-[10-(prop-2-enoylamino)decyl]-(3-sulfopropyl)azanium
CID 118143888
3-[dimethyl-[7-(prop-2-enoylamino)heptyl]azaniumyl]propane-1-sulfonate
CID 118143737
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
5-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]pentane-1-sulfonate
CID 118143522
bis(11-carboxyundecyl)-dimethylazanium
CID 102174919
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
carboxy-bis(carboxymethyl)-[5-(prop-2-enoylamino)pentyl]azanium
CID 91379474

Frequently Asked Questions

What is the IUPAC name of 3-carboxypropyl-dimethyl-[6-(prop-2-enoylamino)hexyl]azanium?
The IUPAC name of 3-carboxypropyl-dimethyl-[6-(prop-2-enoylamino)hexyl]azanium (CID 118143398) is 3-carboxypropyl-dimethyl-[6-(prop-2-enoylamino)hexyl]azanium.
What is the SMILES notation for 3-carboxypropyl-dimethyl-[6-(prop-2-enoylamino)hexyl]azanium?
The canonical SMILES for 3-carboxypropyl-dimethyl-[6-(prop-2-enoylamino)hexyl]azanium is C=CC(=O)NCCCCCC[N+](C)(C)CCCC(=O)O.
What is the InChIKey of 3-carboxypropyl-dimethyl-[6-(prop-2-enoylamino)hexyl]azanium?
The InChIKey is WXJFUFZMOVFMMC-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H28N2O3/c1-4-14(18)16-11-7-5-6-8-12-17(2,3)13-9-10-15(19)20/h4H,1,5-13H2,2-3H3,(H-,16,18,19,20)/p+1.
What are the key properties of 3-carboxypropyl-dimethyl-[6-(prop-2-enoylamino)hexyl]azanium?
3-carboxypropyl-dimethyl-[6-(prop-2-enoylamino)hexyl]azanium has a molecular weight of 285.41 g/mol, XLogP of 1.79, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxypropyl-dimethyl-[6-(prop-2-enoylamino)hexyl]azanium is sourced from PubChem (CID 118143398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).