benzoic acid;prop-2-en-1-amine;trimethyl-[2-(prop-2-enoylamino)butan-2-yl]azanium;hydrochloride

C20H35ClN3O3+ — CID 175313922

IUPACbenzoic acid;prop-2-en-1-amine;trimethyl-[2-(prop-2-enoylamino)butan-2-yl]azanium;hydrochloride
SMILESC=CC(=O)NC(C)(CC)[N+](C)(C)C.C=CCN.Cl.O=C(O)c1ccccc1
InChIInChI=1S/C10H20N2O.C7H6O2.C3H7N.ClH/c1-7-9(13)11-10(3,8-2)12(4,5)6;8-7(9)6-4-2-1-3-5-6;1-2-3-4;/h7H,1,8H2,2-6H3;1-5H,(H,8,9);2H,1,3-4H2;1H/p+1
InChIKeyZIKVBQOIHPAOTQ-UHFFFAOYSA-O
MW400.97 g/mol
LogP3.06
Rot. Bonds6

About benzoic acid;prop-2-en-1-amine;trimethyl-[2-(prop-2-enoylamino)butan-2-yl]azanium;hydrochloride

benzoic acid;prop-2-en-1-amine;trimethyl-[2-(prop-2-enoylamino)butan-2-yl]azanium;hydrochloride (PubChem CID 175313922) has the molecular formula C20H35ClN3O3+ and a molecular weight of 400.97 g/mol. Its IUPAC name is benzoic acid;prop-2-en-1-amine;trimethyl-[2-(prop-2-enoylamino)butan-2-yl]azanium;hydrochloride.

Molecular Properties

Compound Namebenzoic acid;prop-2-en-1-amine;trimethyl-[2-(prop-2-enoylamino)butan-2-yl]azanium;hydrochloride
PubChem CID175313922
Molecular FormulaC20H35ClN3O3+
Molecular Weight400.97 g/mol
Exact Mass400.24
IUPAC Namebenzoic acid;prop-2-en-1-amine;trimethyl-[2-(prop-2-enoylamino)butan-2-yl]azanium;hydrochloride
SMILESC=CC(=O)NC(C)(CC)[N+](C)(C)C.C=CCN.Cl.O=C(O)c1ccccc1
InChIInChI=1S/C10H20N2O.C7H6O2.C3H7N.ClH/c1-7-9(13)11-10(3,8-2)12(4,5)6;8-7(9)6-4-2-1-3-5-6;1-2-3-4;/h7H,1,8H2,2-6H3;1-5H,(H,8,9);2H,1,3-4H2;1H/p+1
InChIKeyZIKVBQOIHPAOTQ-UHFFFAOYSA-O
XLogP3.06
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.97
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze benzoic acid;prop-2-en-1-amine;trimethyl-[2-(prop-2-enoylamino)butan-2-yl]azanium;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

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Lithium benzoate, 99%
CID 57451198
N-[1-[2-(2-aminopropan-2-yl)phenyl]propyl]prop-2-enamide;hydrochloride
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N-methylprop-2-enamide;prop-2-en-1-amine;hydrochloride
CID 174712757
N-[3-(aminomethyl)pentan-3-yl]prop-2-enamide
CID 63887567
benzoic acid;bis(3,5-dimethylheptane-3,5-diol)
CID 175418434
benzoic acid;ethanamine;ethane;bis(1-phenylethanone)
CID 161498622
benzoic acid;ethane;ethene
CID 143334069
benzoic acid;formic acid;prop-2-enoic acid
CID 141485306

Frequently Asked Questions

What is the IUPAC name of benzoic acid;prop-2-en-1-amine;trimethyl-[2-(prop-2-enoylamino)butan-2-yl]azanium;hydrochloride?
The IUPAC name of benzoic acid;prop-2-en-1-amine;trimethyl-[2-(prop-2-enoylamino)butan-2-yl]azanium;hydrochloride (CID 175313922) is benzoic acid;prop-2-en-1-amine;trimethyl-[2-(prop-2-enoylamino)butan-2-yl]azanium;hydrochloride.
What is the SMILES notation for benzoic acid;prop-2-en-1-amine;trimethyl-[2-(prop-2-enoylamino)butan-2-yl]azanium;hydrochloride?
The canonical SMILES for benzoic acid;prop-2-en-1-amine;trimethyl-[2-(prop-2-enoylamino)butan-2-yl]azanium;hydrochloride is C=CC(=O)NC(C)(CC)[N+](C)(C)C.C=CCN.Cl.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;prop-2-en-1-amine;trimethyl-[2-(prop-2-enoylamino)butan-2-yl]azanium;hydrochloride?
The InChIKey is ZIKVBQOIHPAOTQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H20N2O.C7H6O2.C3H7N.ClH/c1-7-9(13)11-10(3,8-2)12(4,5)6;8-7(9)6-4-2-1-3-5-6;1-2-3-4;/h7H,1,8H2,2-6H3;1-5H,(H,8,9);2H,1,3-4H2;1H/p+1.
What are the key properties of benzoic acid;prop-2-en-1-amine;trimethyl-[2-(prop-2-enoylamino)butan-2-yl]azanium;hydrochloride?
benzoic acid;prop-2-en-1-amine;trimethyl-[2-(prop-2-enoylamino)butan-2-yl]azanium;hydrochloride has a molecular weight of 400.97 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;prop-2-en-1-amine;trimethyl-[2-(prop-2-enoylamino)butan-2-yl]azanium;hydrochloride is sourced from PubChem (CID 175313922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).