2-(chloromethyl)naphthalene-1-carbaldehyde;quinolin-1-ium;chloride

C21H17Cl2NO — CID 23358540

IUPAC2-(chloromethyl)naphthalene-1-carbaldehyde;quinolin-1-ium;chloride
SMILESO=Cc1c(CCl)ccc2ccccc12.[Cl-].c1ccc2[nH+]cccc2c1
InChIInChI=1S/C12H9ClO.C9H7N.ClH/c13-7-10-6-5-9-3-1-2-4-11(9)12(10)8-14;1-2-6-9-8(4-1)5-3-7-10-9;/h1-6,8H,7H2;1-7H;1H
InChIKeyLFCGOORESIIELJ-UHFFFAOYSA-N
MW370.28 g/mol
LogP2.05
Rot. Bonds2

About 2-(chloromethyl)naphthalene-1-carbaldehyde;quinolin-1-ium;chloride

2-(chloromethyl)naphthalene-1-carbaldehyde;quinolin-1-ium;chloride (PubChem CID 23358540) has the molecular formula C21H17Cl2NO and a molecular weight of 370.28 g/mol. Its IUPAC name is 2-(chloromethyl)naphthalene-1-carbaldehyde;quinolin-1-ium;chloride.

Molecular Properties

Compound Name2-(chloromethyl)naphthalene-1-carbaldehyde;quinolin-1-ium;chloride
PubChem CID23358540
Molecular FormulaC21H17Cl2NO
Molecular Weight370.28 g/mol
Exact Mass369.07
IUPAC Name2-(chloromethyl)naphthalene-1-carbaldehyde;quinolin-1-ium;chloride
SMILESO=Cc1c(CCl)ccc2ccccc12.[Cl-].c1ccc2[nH+]cccc2c1
InChIInChI=1S/C12H9ClO.C9H7N.ClH/c13-7-10-6-5-9-3-1-2-4-11(9)12(10)8-14;1-2-6-9-8(4-1)5-3-7-10-9;/h1-6,8H,7H2;1-7H;1H
InChIKeyLFCGOORESIIELJ-UHFFFAOYSA-N
XLogP2.05
TPSA31.21 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethane;2-ethylnaphthalene-1-carbaldehyde
CID 91261169
2-hexadecylnaphthalene-1-carbaldehyde
CID 141208229
2-(5-phenylpentyl)naphthalene-1-carbaldehyde
CID 54567845
2-chloronaphthalene-1-carbaldehyde
CID 19065818
methanesulfonate;quinolin-1-ium
CID 11521445
quinolin-1-ium sulfamate
CID 11680206
butanedioate;bis(quinolin-1-ium)
CID 11538076
(1-formylnaphthalen-2-yl) 2,2,2-trichloroacetate
CID 39199916
2-methylnaphthalene-1-carbaldehyde;sulfane
CID 157328712
2-chloro-3-(2-chloroethyl)naphthalene-1-carbaldehyde
CID 25136411
(1-formylnaphthalen-2-yl) acetate
CID 2063426
[2-(chloromethyl)phenanthren-1-yl]methanimine
CID 144673749

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)naphthalene-1-carbaldehyde;quinolin-1-ium;chloride?
The IUPAC name of 2-(chloromethyl)naphthalene-1-carbaldehyde;quinolin-1-ium;chloride (CID 23358540) is 2-(chloromethyl)naphthalene-1-carbaldehyde;quinolin-1-ium;chloride.
What is the SMILES notation for 2-(chloromethyl)naphthalene-1-carbaldehyde;quinolin-1-ium;chloride?
The canonical SMILES for 2-(chloromethyl)naphthalene-1-carbaldehyde;quinolin-1-ium;chloride is O=Cc1c(CCl)ccc2ccccc12.[Cl-].c1ccc2[nH+]cccc2c1.
What is the InChIKey of 2-(chloromethyl)naphthalene-1-carbaldehyde;quinolin-1-ium;chloride?
The InChIKey is LFCGOORESIIELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO.C9H7N.ClH/c13-7-10-6-5-9-3-1-2-4-11(9)12(10)8-14;1-2-6-9-8(4-1)5-3-7-10-9;/h1-6,8H,7H2;1-7H;1H.
What are the key properties of 2-(chloromethyl)naphthalene-1-carbaldehyde;quinolin-1-ium;chloride?
2-(chloromethyl)naphthalene-1-carbaldehyde;quinolin-1-ium;chloride has a molecular weight of 370.28 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)naphthalene-1-carbaldehyde;quinolin-1-ium;chloride is sourced from PubChem (CID 23358540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).