benzyl-dimethyl-prop-2-enylazanium;1-prop-2-enylnaphthalene;pyridine;chloride;hydrochloride

C30H36Cl2N2 — CID 173159804

IUPACbenzyl-dimethyl-prop-2-enylazanium;1-prop-2-enylnaphthalene;pyridine;chloride;hydrochloride
SMILESC=CC[N+](C)(C)Cc1ccccc1.C=CCc1cccc2ccccc12.Cl.[Cl-].c1ccncc1
InChIInChI=1S/C13H12.C12H18N.C5H5N.2ClH/c1-2-6-11-8-5-9-12-7-3-4-10-13(11)12;1-4-10-13(2,3)11-12-8-6-5-7-9-12;1-2-4-6-5-3-1;;/h2-5,7-10H,1,6H2;4-9H,1,10-11H2,2-3H3;1-5H;2*1H/q;+1;;;/p-1
InChIKeySSGBOBDRTGOTSD-UHFFFAOYSA-M
MW495.54 g/mol
LogP4.52
Rot. Bonds6

About benzyl-dimethyl-prop-2-enylazanium;1-prop-2-enylnaphthalene;pyridine;chloride;hydrochloride

benzyl-dimethyl-prop-2-enylazanium;1-prop-2-enylnaphthalene;pyridine;chloride;hydrochloride (PubChem CID 173159804) has the molecular formula C30H36Cl2N2 and a molecular weight of 495.54 g/mol. Its IUPAC name is benzyl-dimethyl-prop-2-enylazanium;1-prop-2-enylnaphthalene;pyridine;chloride;hydrochloride.

Molecular Properties

Compound Namebenzyl-dimethyl-prop-2-enylazanium;1-prop-2-enylnaphthalene;pyridine;chloride;hydrochloride
PubChem CID173159804
Molecular FormulaC30H36Cl2N2
Molecular Weight495.54 g/mol
Exact Mass494.23
IUPAC Namebenzyl-dimethyl-prop-2-enylazanium;1-prop-2-enylnaphthalene;pyridine;chloride;hydrochloride
SMILESC=CC[N+](C)(C)Cc1ccccc1.C=CCc1cccc2ccccc12.Cl.[Cl-].c1ccncc1
InChIInChI=1S/C13H12.C12H18N.C5H5N.2ClH/c1-2-6-11-8-5-9-12-7-3-4-10-13(11)12;1-4-10-13(2,3)11-12-8-6-5-7-9-12;1-2-4-6-5-3-1;;/h2-5,7-10H,1,6H2;4-9H,1,10-11H2,2-3H3;1-5H;2*1H/q;+1;;;/p-1
InChIKeySSGBOBDRTGOTSD-UHFFFAOYSA-M
XLogP4.52
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-prop-2-enylazanium;1-prop-2-enylnaphthalene;pyridine;chloride;hydrochloride?
The IUPAC name of benzyl-dimethyl-prop-2-enylazanium;1-prop-2-enylnaphthalene;pyridine;chloride;hydrochloride (CID 173159804) is benzyl-dimethyl-prop-2-enylazanium;1-prop-2-enylnaphthalene;pyridine;chloride;hydrochloride.
What is the SMILES notation for benzyl-dimethyl-prop-2-enylazanium;1-prop-2-enylnaphthalene;pyridine;chloride;hydrochloride?
The canonical SMILES for benzyl-dimethyl-prop-2-enylazanium;1-prop-2-enylnaphthalene;pyridine;chloride;hydrochloride is C=CC[N+](C)(C)Cc1ccccc1.C=CCc1cccc2ccccc12.Cl.[Cl-].c1ccncc1.
What is the InChIKey of benzyl-dimethyl-prop-2-enylazanium;1-prop-2-enylnaphthalene;pyridine;chloride;hydrochloride?
The InChIKey is SSGBOBDRTGOTSD-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12.C12H18N.C5H5N.2ClH/c1-2-6-11-8-5-9-12-7-3-4-10-13(11)12;1-4-10-13(2,3)11-12-8-6-5-7-9-12;1-2-4-6-5-3-1;;/h2-5,7-10H,1,6H2;4-9H,1,10-11H2,2-3H3;1-5H;2*1H/q;+1;;;/p-1.
What are the key properties of benzyl-dimethyl-prop-2-enylazanium;1-prop-2-enylnaphthalene;pyridine;chloride;hydrochloride?
benzyl-dimethyl-prop-2-enylazanium;1-prop-2-enylnaphthalene;pyridine;chloride;hydrochloride has a molecular weight of 495.54 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-prop-2-enylazanium;1-prop-2-enylnaphthalene;pyridine;chloride;hydrochloride is sourced from PubChem (CID 173159804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).