[benzylsulfanyl-[[4-[3-[[[benzylsulfanyl(methylazaniumylidene)methyl]amino]methyl]-2-methoxynaphthalen-1-yl]-3-methoxynaphthalen-2-yl]methylamino]methylidene]-methylazanium

C42H44N4O2S2+2 — CID 101192603

IUPAC[benzylsulfanyl-[[4-[3-[[[benzylsulfanyl(methylazaniumylidene)methyl]amino]methyl]-2-methoxynaphthalen-1-yl]-3-methoxynaphthalen-2-yl]methylamino]methylidene]-methylazanium
SMILESC/[NH+]=C(/NCc1cc2ccccc2c(-c2c(OC)c(CN/C(=[NH+]/C)SCc3ccccc3)cc3ccccc23)c1OC)SCc1ccccc1
InChIInChI=1S/C42H42N4O2S2/c1-43-41(49-27-29-15-7-5-8-16-29)45-25-33-23-31-19-11-13-21-35(31)37(39(33)47-3)38-36-22-14-12-20-32(36)24-34(40(38)48-4)26-46-42(44-2)50-28-30-17-9-6-10-18-30/h5-24H,25-28H2,1-4H3,(H,43,45)(H,44,46)/p+2
InChIKeyVDFZSHMHVKCSGW-UHFFFAOYSA-P
MW700.97 g/mol
LogP5.86
Rot. Bonds11

About [benzylsulfanyl-[[4-[3-[[[benzylsulfanyl(methylazaniumylidene)methyl]amino]methyl]-2-methoxynaphthalen-1-yl]-3-methoxynaphthalen-2-yl]methylamino]methylidene]-methylazanium

[benzylsulfanyl-[[4-[3-[[[benzylsulfanyl(methylazaniumylidene)methyl]amino]methyl]-2-methoxynaphthalen-1-yl]-3-methoxynaphthalen-2-yl]methylamino]methylidene]-methylazanium (PubChem CID 101192603) has the molecular formula C42H44N4O2S2+2 and a molecular weight of 700.97 g/mol. Its IUPAC name is [benzylsulfanyl-[[4-[3-[[[benzylsulfanyl(methylazaniumylidene)methyl]amino]methyl]-2-methoxynaphthalen-1-yl]-3-methoxynaphthalen-2-yl]methylamino]methylidene]-methylazanium.

Molecular Properties

Compound Name[benzylsulfanyl-[[4-[3-[[[benzylsulfanyl(methylazaniumylidene)methyl]amino]methyl]-2-methoxynaphthalen-1-yl]-3-methoxynaphthalen-2-yl]methylamino]methylidene]-methylazanium
PubChem CID101192603
Molecular FormulaC42H44N4O2S2+2
Molecular Weight700.97 g/mol
Exact Mass700.29
IUPAC Name[benzylsulfanyl-[[4-[3-[[[benzylsulfanyl(methylazaniumylidene)methyl]amino]methyl]-2-methoxynaphthalen-1-yl]-3-methoxynaphthalen-2-yl]methylamino]methylidene]-methylazanium
SMILESC/[NH+]=C(/NCc1cc2ccccc2c(-c2c(OC)c(CN/C(=[NH+]/C)SCc3ccccc3)cc3ccccc23)c1OC)SCc1ccccc1
InChIInChI=1S/C42H42N4O2S2/c1-43-41(49-27-29-15-7-5-8-16-29)45-25-33-23-31-19-11-13-21-35(31)37(39(33)47-3)38-36-22-14-12-20-32(36)24-34(40(38)48-4)26-46-42(44-2)50-28-30-17-9-6-10-18-30/h5-24H,25-28H2,1-4H3,(H,43,45)(H,44,46)/p+2
InChIKeyVDFZSHMHVKCSGW-UHFFFAOYSA-P
XLogP5.86
TPSA70.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.97
LogP ≤ 55.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-1-(3-benzyl-2-methoxynaphthalen-1-yl)-2-methoxynaphthalene
CID 176909607
2-[4-[3-(2-aminoethyl)-2-methoxynaphthalen-1-yl]-3-methoxynaphthalen-2-yl]ethanamine
CID 170886487
1-[[3-methoxy-4-[2-methoxy-3-[(pyren-1-ylcarbamoylamino)methyl]naphthalen-1-yl]naphthalen-2-yl]methyl]-3-pyren-1-ylurea
CID 72737546
4-[4-[4-[4-[4-[4-[2,3-dimethoxy-4-(2-methoxy-3-phenylmethoxynaphthalen-1-yl)naphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-1-[4-[4-[4-[4-[4-[4-[2,3-dimethoxy-4-(2-methoxy-3-phenylmethoxynaphthalen-1-yl)naphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2-hydroxy-3-methoxynaphthalen-1-yl]-3-methoxynaphthalen-2-ol
CID 101274377
2-methoxy-1-(2-methoxynaphthalen-1-yl)-3-phenylmethoxynaphthalene
CID 172829442
1-(2,3-dimethoxynaphthalen-1-yl)-N-methylnaphthalen-2-amine
CID 145078328
N-benzyl-2-(4-methoxyphenyl)acetamide
CID 795936
2-benzylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide
CID 94049662
1-(2,3-dimethoxynaphthalen-1-yl)-4-[4-[4-[4-[4-[4-(2,3-dimethoxynaphthalen-1-yl)-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalene
CID 102019300
4-(3-carbonazidoyl-2-methoxynaphthalen-1-yl)-3-methoxynaphthalene-2-carbonyl azide
CID 16742235
N-[(3-methoxyphenyl)methyl]-2-naphthalen-1-ylacetamide
CID 2086540
methyl 2-[4,5-dimethoxy-2-[[(2-phenylacetyl)amino]methyl]phenyl]acetate
CID 67148501

Frequently Asked Questions

What is the IUPAC name of [benzylsulfanyl-[[4-[3-[[[benzylsulfanyl(methylazaniumylidene)methyl]amino]methyl]-2-methoxynaphthalen-1-yl]-3-methoxynaphthalen-2-yl]methylamino]methylidene]-methylazanium?
The IUPAC name of [benzylsulfanyl-[[4-[3-[[[benzylsulfanyl(methylazaniumylidene)methyl]amino]methyl]-2-methoxynaphthalen-1-yl]-3-methoxynaphthalen-2-yl]methylamino]methylidene]-methylazanium (CID 101192603) is [benzylsulfanyl-[[4-[3-[[[benzylsulfanyl(methylazaniumylidene)methyl]amino]methyl]-2-methoxynaphthalen-1-yl]-3-methoxynaphthalen-2-yl]methylamino]methylidene]-methylazanium.
What is the SMILES notation for [benzylsulfanyl-[[4-[3-[[[benzylsulfanyl(methylazaniumylidene)methyl]amino]methyl]-2-methoxynaphthalen-1-yl]-3-methoxynaphthalen-2-yl]methylamino]methylidene]-methylazanium?
The canonical SMILES for [benzylsulfanyl-[[4-[3-[[[benzylsulfanyl(methylazaniumylidene)methyl]amino]methyl]-2-methoxynaphthalen-1-yl]-3-methoxynaphthalen-2-yl]methylamino]methylidene]-methylazanium is C/[NH+]=C(/NCc1cc2ccccc2c(-c2c(OC)c(CN/C(=[NH+]/C)SCc3ccccc3)cc3ccccc23)c1OC)SCc1ccccc1.
What is the InChIKey of [benzylsulfanyl-[[4-[3-[[[benzylsulfanyl(methylazaniumylidene)methyl]amino]methyl]-2-methoxynaphthalen-1-yl]-3-methoxynaphthalen-2-yl]methylamino]methylidene]-methylazanium?
The InChIKey is VDFZSHMHVKCSGW-UHFFFAOYSA-P. The full InChI is InChI=1S/C42H42N4O2S2/c1-43-41(49-27-29-15-7-5-8-16-29)45-25-33-23-31-19-11-13-21-35(31)37(39(33)47-3)38-36-22-14-12-20-32(36)24-34(40(38)48-4)26-46-42(44-2)50-28-30-17-9-6-10-18-30/h5-24H,25-28H2,1-4H3,(H,43,45)(H,44,46)/p+2.
What are the key properties of [benzylsulfanyl-[[4-[3-[[[benzylsulfanyl(methylazaniumylidene)methyl]amino]methyl]-2-methoxynaphthalen-1-yl]-3-methoxynaphthalen-2-yl]methylamino]methylidene]-methylazanium?
[benzylsulfanyl-[[4-[3-[[[benzylsulfanyl(methylazaniumylidene)methyl]amino]methyl]-2-methoxynaphthalen-1-yl]-3-methoxynaphthalen-2-yl]methylamino]methylidene]-methylazanium has a molecular weight of 700.97 g/mol, XLogP of 5.86, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [benzylsulfanyl-[[4-[3-[[[benzylsulfanyl(methylazaniumylidene)methyl]amino]methyl]-2-methoxynaphthalen-1-yl]-3-methoxynaphthalen-2-yl]methylamino]methylidene]-methylazanium is sourced from PubChem (CID 101192603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).