[4-[[4-[bis[4-(diethylamino)phenyl]methyl]naphthalen-1-yl]-ethylamino]-4-oxobutyl]-dimethyl-(2-methylsulfanylethyl)azanium

C42H59N4OS+ — CID 70824518

IUPAC[4-[[4-[bis[4-(diethylamino)phenyl]methyl]naphthalen-1-yl]-ethylamino]-4-oxobutyl]-dimethyl-(2-methylsulfanylethyl)azanium
SMILESCCN(CC)c1ccc(C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)C(=O)CCC[N+](C)(C)CCSC)c3ccccc23)cc1
InChIInChI=1S/C42H59N4OS/c1-9-43(10-2)35-24-20-33(21-25-35)42(34-22-26-36(27-23-34)44(11-3)12-4)39-28-29-40(38-18-15-14-17-37(38)39)45(13-5)41(47)19-16-30-46(6,7)31-32-48-8/h14-15,17-18,20-29,42H,9-13,16,19,30-32H2,1-8H3/q+1
InChIKeyCARZGEQJIGMWER-UHFFFAOYSA-N
MW668.03 g/mol
LogP9.28
Rot. Bonds18

About [4-[[4-[bis[4-(diethylamino)phenyl]methyl]naphthalen-1-yl]-ethylamino]-4-oxobutyl]-dimethyl-(2-methylsulfanylethyl)azanium

[4-[[4-[bis[4-(diethylamino)phenyl]methyl]naphthalen-1-yl]-ethylamino]-4-oxobutyl]-dimethyl-(2-methylsulfanylethyl)azanium (PubChem CID 70824518) has the molecular formula C42H59N4OS+ and a molecular weight of 668.03 g/mol. Its IUPAC name is [4-[[4-[bis[4-(diethylamino)phenyl]methyl]naphthalen-1-yl]-ethylamino]-4-oxobutyl]-dimethyl-(2-methylsulfanylethyl)azanium.

Molecular Properties

Compound Name[4-[[4-[bis[4-(diethylamino)phenyl]methyl]naphthalen-1-yl]-ethylamino]-4-oxobutyl]-dimethyl-(2-methylsulfanylethyl)azanium
PubChem CID70824518
Molecular FormulaC42H59N4OS+
Molecular Weight668.03 g/mol
Exact Mass667.44
IUPAC Name[4-[[4-[bis[4-(diethylamino)phenyl]methyl]naphthalen-1-yl]-ethylamino]-4-oxobutyl]-dimethyl-(2-methylsulfanylethyl)azanium
SMILESCCN(CC)c1ccc(C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)C(=O)CCC[N+](C)(C)CCSC)c3ccccc23)cc1
InChIInChI=1S/C42H59N4OS/c1-9-43(10-2)35-24-20-33(21-25-35)42(34-22-26-36(27-23-34)44(11-3)12-4)39-28-29-40(38-18-15-14-17-37(38)39)45(13-5)41(47)19-16-30-46(6,7)31-32-48-8/h14-15,17-18,20-29,42H,9-13,16,19,30-32H2,1-8H3/q+1
InChIKeyCARZGEQJIGMWER-UHFFFAOYSA-N
XLogP9.28
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.03
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-(4-Methylphenyl)-2-naphthalen-1-yl-1,3-thiazolidin-4-one
CID 71819003
2-Mercapto-N-naphthalen-1-yl-N-[2-(3-trifluoromethyl-phenyl)-ethyl]-acetamide
CID 44277014
Acetamide, 2-fluoro-N-1-naphthyl-N-(1-naphthylmethyl)-
CID 31984
N-(4-{[methyl(naphthylmethyl)amino]methyl}phenyl)-N-phenylacetamide
CID 460676
S-ethyl 3-cyano-3H-benzo[f]quinoline-4-carbothioate
CID 466865
2-methylsulfinyl-N-naphthalen-1-yl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 44330890
2-methylsulfanyl-N-naphthalen-1-yl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 44330927
2-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 3453632
2-[(N-(2-naphthyl)carbamoyl)methylthio]-N-(2-phenylphenyl)acetamide
CID 1039689
2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-naphthalen-2-ylacetamide
CID 1043432
N-(2,4-Dimethylphenyl)-2-({[(naphthalen-2-YL)carbamoyl]methyl}sulfanyl)acetamide
CID 4244768
N-((4''-(Dimethylamino)-[l,1''-biphenyl]-4-yl)methyl)-N-(naphthalen-1-yl)cyclohexanecarboxamide
CID 126718734

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[bis[4-(diethylamino)phenyl]methyl]naphthalen-1-yl]-ethylamino]-4-oxobutyl]-dimethyl-(2-methylsulfanylethyl)azanium?
The IUPAC name of [4-[[4-[bis[4-(diethylamino)phenyl]methyl]naphthalen-1-yl]-ethylamino]-4-oxobutyl]-dimethyl-(2-methylsulfanylethyl)azanium (CID 70824518) is [4-[[4-[bis[4-(diethylamino)phenyl]methyl]naphthalen-1-yl]-ethylamino]-4-oxobutyl]-dimethyl-(2-methylsulfanylethyl)azanium.
What is the SMILES notation for [4-[[4-[bis[4-(diethylamino)phenyl]methyl]naphthalen-1-yl]-ethylamino]-4-oxobutyl]-dimethyl-(2-methylsulfanylethyl)azanium?
The canonical SMILES for [4-[[4-[bis[4-(diethylamino)phenyl]methyl]naphthalen-1-yl]-ethylamino]-4-oxobutyl]-dimethyl-(2-methylsulfanylethyl)azanium is CCN(CC)c1ccc(C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)C(=O)CCC[N+](C)(C)CCSC)c3ccccc23)cc1.
What is the InChIKey of [4-[[4-[bis[4-(diethylamino)phenyl]methyl]naphthalen-1-yl]-ethylamino]-4-oxobutyl]-dimethyl-(2-methylsulfanylethyl)azanium?
The InChIKey is CARZGEQJIGMWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H59N4OS/c1-9-43(10-2)35-24-20-33(21-25-35)42(34-22-26-36(27-23-34)44(11-3)12-4)39-28-29-40(38-18-15-14-17-37(38)39)45(13-5)41(47)19-16-30-46(6,7)31-32-48-8/h14-15,17-18,20-29,42H,9-13,16,19,30-32H2,1-8H3/q+1.
What are the key properties of [4-[[4-[bis[4-(diethylamino)phenyl]methyl]naphthalen-1-yl]-ethylamino]-4-oxobutyl]-dimethyl-(2-methylsulfanylethyl)azanium?
[4-[[4-[bis[4-(diethylamino)phenyl]methyl]naphthalen-1-yl]-ethylamino]-4-oxobutyl]-dimethyl-(2-methylsulfanylethyl)azanium has a molecular weight of 668.03 g/mol, XLogP of 9.28, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[bis[4-(diethylamino)phenyl]methyl]naphthalen-1-yl]-ethylamino]-4-oxobutyl]-dimethyl-(2-methylsulfanylethyl)azanium is sourced from PubChem (CID 70824518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).