dimethyl-[3-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]naphthalen-1-yl]oxypropyl]azanium chloride

C27H32ClNO2 — CID 110177190

IUPACdimethyl-[3-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]naphthalen-1-yl]oxypropyl]azanium chloride
SMILESCC(C)c1ccc(/C=C/C(=O)c2ccc(OCCC[NH+](C)C)c3ccccc23)cc1.[Cl-]
InChIInChI=1S/C27H31NO2.ClH/c1-20(2)22-13-10-21(11-14-22)12-16-26(29)24-15-17-27(30-19-7-18-28(3)4)25-9-6-5-8-23(24)25;/h5-6,8-17,20H,7,18-19H2,1-4H3;1H/b16-12+;
InChIKeyAHUGZLNPXDSJMQ-CLNHMMGSSA-N
MW438.01 g/mol
LogP1.78
Rot. Bonds9

About dimethyl-[3-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]naphthalen-1-yl]oxypropyl]azanium chloride

dimethyl-[3-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]naphthalen-1-yl]oxypropyl]azanium chloride (PubChem CID 110177190) has the molecular formula C27H32ClNO2 and a molecular weight of 438.01 g/mol. Its IUPAC name is dimethyl-[3-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]naphthalen-1-yl]oxypropyl]azanium chloride.

Molecular Properties

Compound Namedimethyl-[3-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]naphthalen-1-yl]oxypropyl]azanium chloride
PubChem CID110177190
Molecular FormulaC27H32ClNO2
Molecular Weight438.01 g/mol
Exact Mass437.21
IUPAC Namedimethyl-[3-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]naphthalen-1-yl]oxypropyl]azanium chloride
SMILESCC(C)c1ccc(/C=C/C(=O)c2ccc(OCCC[NH+](C)C)c3ccccc23)cc1.[Cl-]
InChIInChI=1S/C27H31NO2.ClH/c1-20(2)22-13-10-21(11-14-22)12-16-26(29)24-15-17-27(30-19-7-18-28(3)4)25-9-6-5-8-23(24)25;/h5-6,8-17,20H,7,18-19H2,1-4H3;1H/b16-12+;
InChIKeyAHUGZLNPXDSJMQ-CLNHMMGSSA-N
XLogP1.78
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.01
LogP ≤ 51.78
H-Bond Donors ≤ 51
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'}

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Related Compounds

(E)-1-[4-[3-[(4-tert-butylcyclohexyl)amino]-2-hydroxypropoxy]naphthalen-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 110180166
(E)-N-(2-naphthalen-1-yloxyethyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 19174605
(E)-4-oxo-4-(4-propoxynaphthalen-1-yl)but-2-enoic acid
CID 82264718
(E)-1-[4-[3-(dimethylamino)propoxy]naphthalen-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 110178012
(E)-1-(2,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 7946128
4-(3-phenylprop-2-enoyl)naphthalene-1-carboxylic acid
CID 70207100
3-(4-nonadecylsulfanylphenyl)-1-(2,3,4-triethoxyphenyl)prop-2-en-1-one
CID 70379479
1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 78574904
(Z)-1-naphthalen-2-yl-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 92908632
(E)-1-(4-fluoronaphthalen-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 25033985
3-(4-butoxyphenyl)-1-(1-difluoroboranyloxynaphthalen-2-yl)prop-2-en-1-one
CID 4247497
benzyl 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 5044807

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]naphthalen-1-yl]oxypropyl]azanium chloride?
The IUPAC name of dimethyl-[3-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]naphthalen-1-yl]oxypropyl]azanium chloride (CID 110177190) is dimethyl-[3-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]naphthalen-1-yl]oxypropyl]azanium chloride.
What is the SMILES notation for dimethyl-[3-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]naphthalen-1-yl]oxypropyl]azanium chloride?
The canonical SMILES for dimethyl-[3-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]naphthalen-1-yl]oxypropyl]azanium chloride is CC(C)c1ccc(/C=C/C(=O)c2ccc(OCCC[NH+](C)C)c3ccccc23)cc1.[Cl-].
What is the InChIKey of dimethyl-[3-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]naphthalen-1-yl]oxypropyl]azanium chloride?
The InChIKey is AHUGZLNPXDSJMQ-CLNHMMGSSA-N. The full InChI is InChI=1S/C27H31NO2.ClH/c1-20(2)22-13-10-21(11-14-22)12-16-26(29)24-15-17-27(30-19-7-18-28(3)4)25-9-6-5-8-23(24)25;/h5-6,8-17,20H,7,18-19H2,1-4H3;1H/b16-12+;.
What are the key properties of dimethyl-[3-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]naphthalen-1-yl]oxypropyl]azanium chloride?
dimethyl-[3-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]naphthalen-1-yl]oxypropyl]azanium chloride has a molecular weight of 438.01 g/mol, XLogP of 1.78, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]naphthalen-1-yl]oxypropyl]azanium chloride is sourced from PubChem (CID 110177190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).