bis(3-aminopropyl(trimethyl)azanium);2-methylprop-2-enoate;chloride

C16H39ClN4O2 — CID 160769197

IUPACbis(3-aminopropyl(trimethyl)azanium);2-methylprop-2-enoate;chloride
SMILESC=C(C)C(=O)[O-].C[N+](C)(C)CCCN.C[N+](C)(C)CCCN.[Cl-]
InChIInChI=1S/2C6H17N2.C4H6O2.ClH/c2*1-8(2,3)6-4-5-7;1-3(2)4(5)6;/h2*4-7H2,1-3H3;1H2,2H3,(H,5,6);1H/q2*+1;;/p-2
InChIKeyLRDWBFWTCWVNPP-UHFFFAOYSA-L
MW354.97 g/mol
LogP-3.60
Rot. Bonds7

About bis(3-aminopropyl(trimethyl)azanium);2-methylprop-2-enoate;chloride

bis(3-aminopropyl(trimethyl)azanium);2-methylprop-2-enoate;chloride (PubChem CID 160769197) has the molecular formula C16H39ClN4O2 and a molecular weight of 354.97 g/mol. Its IUPAC name is bis(3-aminopropyl(trimethyl)azanium);2-methylprop-2-enoate;chloride.

Molecular Properties

Compound Namebis(3-aminopropyl(trimethyl)azanium);2-methylprop-2-enoate;chloride
PubChem CID160769197
Molecular FormulaC16H39ClN4O2
Molecular Weight354.97 g/mol
Exact Mass354.28
IUPAC Namebis(3-aminopropyl(trimethyl)azanium);2-methylprop-2-enoate;chloride
SMILESC=C(C)C(=O)[O-].C[N+](C)(C)CCCN.C[N+](C)(C)CCCN.[Cl-]
InChIInChI=1S/2C6H17N2.C4H6O2.ClH/c2*1-8(2,3)6-4-5-7;1-3(2)4(5)6;/h2*4-7H2,1-3H3;1H2,2H3,(H,5,6);1H/q2*+1;;/p-2
InChIKeyLRDWBFWTCWVNPP-UHFFFAOYSA-L
XLogP-3.60
TPSA92.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.97
LogP ≤ 5-3.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-aminopropyl(trimethyl)azanium;2,2,2-trifluoroacetate
CID 140851931
trimethyl-(6-methyl-5-oxohept-6-enyl)azanium chloride
CID 159451714
3-aminopropyl(trimethyl)azanium;hydrochloride
CID 173485800
azane;trimethyl-(5-methyl-4-oxohex-5-enyl)azanium;chloride;hydrochloride
CID 175413934
3-aminopropyl-dimethyl-(2-methylprop-2-enoyloxymethyl)azanium chloride
CID 161460095
calcium;2-methylprop-2-enoate;chloride
CID 174912380
chromium(3+);2-methylprop-2-enoate;chloride
CID 19738661
CID 159432817
CID 159432817
2-methylprop-2-enoate
CID 19005746
trimethyl-[16-(2-methylprop-2-enoyloxy)hexadecyl]azanium
CID 22327734
azane;trimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium;iodide;hydroiodide
CID 174627392
2-hydroxypropyl(trimethyl)azanium;2-methylprop-2-enoate;hydrochloride
CID 175459038

Frequently Asked Questions

What is the IUPAC name of bis(3-aminopropyl(trimethyl)azanium);2-methylprop-2-enoate;chloride?
The IUPAC name of bis(3-aminopropyl(trimethyl)azanium);2-methylprop-2-enoate;chloride (CID 160769197) is bis(3-aminopropyl(trimethyl)azanium);2-methylprop-2-enoate;chloride.
What is the SMILES notation for bis(3-aminopropyl(trimethyl)azanium);2-methylprop-2-enoate;chloride?
The canonical SMILES for bis(3-aminopropyl(trimethyl)azanium);2-methylprop-2-enoate;chloride is C=C(C)C(=O)[O-].C[N+](C)(C)CCCN.C[N+](C)(C)CCCN.[Cl-].
What is the InChIKey of bis(3-aminopropyl(trimethyl)azanium);2-methylprop-2-enoate;chloride?
The InChIKey is LRDWBFWTCWVNPP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H17N2.C4H6O2.ClH/c2*1-8(2,3)6-4-5-7;1-3(2)4(5)6;/h2*4-7H2,1-3H3;1H2,2H3,(H,5,6);1H/q2*+1;;/p-2.
What are the key properties of bis(3-aminopropyl(trimethyl)azanium);2-methylprop-2-enoate;chloride?
bis(3-aminopropyl(trimethyl)azanium);2-methylprop-2-enoate;chloride has a molecular weight of 354.97 g/mol, XLogP of -3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-aminopropyl(trimethyl)azanium);2-methylprop-2-enoate;chloride is sourced from PubChem (CID 160769197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).