bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide);ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene — IUPAC name, SMILES, InChIKey & properties

Name: bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide);ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide);ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene

bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide);ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene (PubChem CID 157321156) has the molecular formula C121H181N10O5S5+ and a molecular weight of 2016.18 g/mol. Its IUPAC name is bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide);ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene.

Molecular Properties

Compound Name	bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide);ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene
PubChem CID	157321156
Molecular Formula	C121H181N10O5S5+
Molecular Weight	2016.18 g/mol
Exact Mass	2014.28
IUPAC Name	bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide);ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene
SMILES	CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CC[N-]CCCCCN1CCN(C)CC1.CC[N-]CCCCCN1CCN(C)CC1.CC[N-]CCCCCN1CCN(c2ccccc2)CC1.O=C(O)c1cccnc1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.c1ccc2c([S+]3CCCC3)csc2c1
InChI	InChI=1S/2C21H27OS.C20H29OS.C17H28N3.2C12H26N3.C12H13S2.C6H5NO2/c21-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;1-2-18-11-7-4-8-12-19-13-15-20(16-14-19)17-9-5-3-6-10-17;21-3-13-7-5-4-6-8-15-11-9-14(2)10-12-15;1-2-6-11-10(5-1)12(9-13-11)14-7-3-4-8-14;8-6(9)5-2-1-3-7-4-5/h24-5,10-13,17H,1-3,6-9,14-16H2;10-13,16H,3-9,14-15H2,1-2H3;3,5-6,9-10H,2,4,7-8,11-16H2,1H3;23-12H2,1-2H3;1-2,5-6,9H,3-4,7-8H2;1-4H,(H,8,9)/q3+1;3-1;+1;
InChIKey	BEEJKWJICCQCLB-UHFFFAOYSA-N
XLogP	27.67
TPSA	147.46 Å²
H-Bond Donors	1
H-Bond Acceptors	12
Rotatable Bonds	36
Heavy Atoms	141
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2016.18
LogP ≤ 5	27.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Analyze bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide);ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide);ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene?

The IUPAC name of bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide);ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene (CID 157321156) is bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide);ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene.

What is the SMILES notation for bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide);ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene?

The canonical SMILES for bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide);ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene is CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CC[N-]CCCCCN1CCN(C)CC1.CC[N-]CCCCCN1CCN(C)CC1.CC[N-]CCCCCN1CCN(c2ccccc2)CC1.O=C(O)c1cccnc1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.c1ccc2c([S+]3CCCC3)csc2c1.

What is the InChIKey of bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide);ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene?

The InChIKey is BEEJKWJICCQCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H27OS.C20H29OS.C17H28N3.2C12H26N3.C12H13S2.C6H5NO2/c2*1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;1-2-18-11-7-4-8-12-19-13-15-20(16-14-19)17-9-5-3-6-10-17;2*1-3-13-7-5-4-6-8-15-11-9-14(2)10-12-15;1-2-6-11-10(5-1)12(9-13-11)14-7-3-4-8-14;8-6(9)5-2-1-3-7-4-5/h2*4-5,10-13,17H,1-3,6-9,14-16H2;10-13,16H,3-9,14-15H2,1-2H3;3,5-6,9-10H,2,4,7-8,11-16H2,1H3;2*3-12H2,1-2H3;1-2,5-6,9H,3-4,7-8H2;1-4H,(H,8,9)/q3*+1;3*-1;+1;.

What are the key properties of bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide);ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene?

Where does this data come from?

All data for bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(ethyl-[5-(4-methylpiperazin-1-yl)pentyl]azanide);ethyl-[5-(4-phenylpiperazin-1-yl)pentyl]azanide;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene is sourced from PubChem (CID 157321156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).