[4-[(7-phenyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]methyl-tripropylazanium chloride

C33H41ClN2O — CID 18472230

IUPAC[4-[(7-phenyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]methyl-tripropylazanium chloride
SMILESCCC[N+](CCC)(CCC)Cc1ccc(NC(=O)C2=Cc3cc(-c4ccccc4)ccc3CC2)cc1.[Cl-]
InChIInChI=1S/C33H40N2O.ClH/c1-4-20-35(21-5-2,22-6-3)25-26-12-18-32(19-13-26)34-33(36)30-17-15-28-14-16-29(23-31(28)24-30)27-10-8-7-9-11-27;/h7-14,16,18-19,23-24H,4-6,15,17,20-22,25H2,1-3H3;1H
InChIKeyMPFIOCBDAJJMCN-UHFFFAOYSA-N
MW517.16 g/mol
LogP4.87
Rot. Bonds11

About [4-[(7-phenyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]methyl-tripropylazanium chloride

[4-[(7-phenyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]methyl-tripropylazanium chloride (PubChem CID 18472230) has the molecular formula C33H41ClN2O and a molecular weight of 517.16 g/mol. Its IUPAC name is [4-[(7-phenyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]methyl-tripropylazanium chloride.

Molecular Properties

Compound Name[4-[(7-phenyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]methyl-tripropylazanium chloride
PubChem CID18472230
Molecular FormulaC33H41ClN2O
Molecular Weight517.16 g/mol
Exact Mass516.29
IUPAC Name[4-[(7-phenyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]methyl-tripropylazanium chloride
SMILESCCC[N+](CCC)(CCC)Cc1ccc(NC(=O)C2=Cc3cc(-c4ccccc4)ccc3CC2)cc1.[Cl-]
InChIInChI=1S/C33H40N2O.ClH/c1-4-20-35(21-5-2,22-6-3)25-26-12-18-32(19-13-26)34-33(36)30-17-15-28-14-16-29(23-31(28)24-30)27-10-8-7-9-11-27;/h7-14,16,18-19,23-24H,4-6,15,17,20-22,25H2,1-3H3;1H
InChIKeyMPFIOCBDAJJMCN-UHFFFAOYSA-N
XLogP4.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.16
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[4-[(7-phenyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]-tripropylazanium chloride
CID 69353759
7-phenyl-N-[4-(pyridin-1-ium-1-ylmethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide
CID 18472667
N-[4-(morpholin-4-ylmethyl)phenyl]-7-phenyl-3,4-dihydronaphthalene-2-carboxamide
CID 10788468
N-[4-[(2-chloropyridin-1-ium-1-yl)methyl]phenyl]-7-phenyl-3,4-dihydronaphthalene-2-carboxamide chloride
CID 162221982
N-[4-[(1-methylazepan-1-ium-1-yl)methyl]phenyl]-7-phenyl-3,4-dihydronaphthalene-2-carboxamide iodide
CID 10650855
7-phenyl-N-[4-(2-piperidin-1-ylethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide
CID 10765394
7-phenyl-N-[3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydronaphthalene-2-carboxamide
CID 18472597
7-(4-methylphenyl)-N-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide
CID 18472546
7-(4-methylphenyl)-N-[4-[1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)propyl]phenyl]-3,4-dihydronaphthalene-2-carboxamide
CID 70283006
N-[4-[(2-ethylazocan-1-yl)methyl]phenyl]-7-(4-methylphenyl)-3,4-dihydronaphthalene-2-carboxamide
CID 141010175
(5E)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3-(4-methylphenyl)-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxamide
CID 142820571
N-[4-(benzylsulfanylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472541

Frequently Asked Questions

What is the IUPAC name of [4-[(7-phenyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]methyl-tripropylazanium chloride?
The IUPAC name of [4-[(7-phenyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]methyl-tripropylazanium chloride (CID 18472230) is [4-[(7-phenyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]methyl-tripropylazanium chloride.
What is the SMILES notation for [4-[(7-phenyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]methyl-tripropylazanium chloride?
The canonical SMILES for [4-[(7-phenyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]methyl-tripropylazanium chloride is CCC[N+](CCC)(CCC)Cc1ccc(NC(=O)C2=Cc3cc(-c4ccccc4)ccc3CC2)cc1.[Cl-].
What is the InChIKey of [4-[(7-phenyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]methyl-tripropylazanium chloride?
The InChIKey is MPFIOCBDAJJMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O.ClH/c1-4-20-35(21-5-2,22-6-3)25-26-12-18-32(19-13-26)34-33(36)30-17-15-28-14-16-29(23-31(28)24-30)27-10-8-7-9-11-27;/h7-14,16,18-19,23-24H,4-6,15,17,20-22,25H2,1-3H3;1H.
What are the key properties of [4-[(7-phenyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]methyl-tripropylazanium chloride?
[4-[(7-phenyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]methyl-tripropylazanium chloride has a molecular weight of 517.16 g/mol, XLogP of 4.87, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(7-phenyl-3,4-dihydronaphthalene-2-carbonyl)amino]phenyl]methyl-tripropylazanium chloride is sourced from PubChem (CID 18472230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).