1-butyl-4-methylpiperazine;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;1-[4-(cyclooctylmethoxy)naphthalen-1-yl]thiolan-1-ium;[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[4-(4-methylpiperazin-1-yl)butyl]azanide;ethyl-[4-(4-phenylpiperazin-1-yl)butyl]azanide;piperidine-4-sulfonate

C157H245F2N12O8S6+ — CID 157460610

IUPAC1-butyl-4-methylpiperazine;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;1-[4-(cyclooctylmethoxy)naphthalen-1-yl]thiolan-1-ium;[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[4-(4-methylpiperazin-1-yl)butyl]azanide;ethyl-[4-(4-phenylpiperazin-1-yl)butyl]azanide;piperidine-4-sulfonate
SMILESCC(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CCCCN1CCN(C)CC1.CC[N-]CCCC(F)(F)CN1CCN(C)CC1.CC[N-]CCCCN1CCN(C)CC1.CC[N-]CCCCN1CCN(c2ccccc2)CC1.O=S(=O)([O-])C1CCNCC1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCCCC3)c2c1
InChIInChI=1S/C23H31OS.2C21H27OS.C20H29OS.C19H27OS.C16H26N3.C12H24F2N3.C11H24N3.C9H20N2.C5H11NO3S/c1-2-4-10-19(11-5-3-1)18-24-22-14-15-23(25-16-8-9-17-25)21-13-7-6-12-20(21)22;2*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;1-15(21-13-5-6-14-21)19(20)18-11-9-17(10-12-18)16-7-3-2-4-8-16;1-2-17-10-6-7-11-18-12-14-19(15-13-18)16-8-4-3-5-9-16;1-3-15-6-4-5-12(13,14)11-17-9-7-16(2)8-10-17;1-3-12-6-4-5-7-14-10-8-13(2)9-11-14;1-3-4-5-11-8-6-10(2)7-9-11;7-10(8,9)5-1-3-6-4-2-5/h6-7,12-15,19H,1-5,8-11,16-18H2;2*4-5,10-13,17H,1-3,6-9,14-16H2;10-13,16H,3-9,14-15H2,1-2H3;9-12,15-16H,2-8,13-14H2,1H3;3-5,8-9H,2,6-7,10-15H2,1H3;3-11H2,1-2H3;3-11H2,1-2H3;3-9H2,1-2H3;5-6H,1-4H2,(H,7,8,9)/q5*+1;3*-1;;/p-1
InChIKeyBTWNAHFQZUBKSG-UHFFFAOYSA-M
MW2659.16 g/mol
LogP34.07
Rot. Bonds44

About 1-butyl-4-methylpiperazine;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;1-[4-(cyclooctylmethoxy)naphthalen-1-yl]thiolan-1-ium;[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[4-(4-methylpiperazin-1-yl)butyl]azanide;ethyl-[4-(4-phenylpiperazin-1-yl)butyl]azanide;piperidine-4-sulfonate

1-butyl-4-methylpiperazine;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;1-[4-(cyclooctylmethoxy)naphthalen-1-yl]thiolan-1-ium;[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[4-(4-methylpiperazin-1-yl)butyl]azanide;ethyl-[4-(4-phenylpiperazin-1-yl)butyl]azanide;piperidine-4-sulfonate (PubChem CID 157460610) has the molecular formula C157H245F2N12O8S6+ and a molecular weight of 2659.16 g/mol. Its IUPAC name is 1-butyl-4-methylpiperazine;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;1-[4-(cyclooctylmethoxy)naphthalen-1-yl]thiolan-1-ium;[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[4-(4-methylpiperazin-1-yl)butyl]azanide;ethyl-[4-(4-phenylpiperazin-1-yl)butyl]azanide;piperidine-4-sulfonate.

Molecular Properties

Compound Name1-butyl-4-methylpiperazine;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;1-[4-(cyclooctylmethoxy)naphthalen-1-yl]thiolan-1-ium;[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[4-(4-methylpiperazin-1-yl)butyl]azanide;ethyl-[4-(4-phenylpiperazin-1-yl)butyl]azanide;piperidine-4-sulfonate
PubChem CID157460610
Molecular FormulaC157H245F2N12O8S6+
Molecular Weight2659.16 g/mol
Exact Mass2656.74
IUPAC Name1-butyl-4-methylpiperazine;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;1-[4-(cyclooctylmethoxy)naphthalen-1-yl]thiolan-1-ium;[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[4-(4-methylpiperazin-1-yl)butyl]azanide;ethyl-[4-(4-phenylpiperazin-1-yl)butyl]azanide;piperidine-4-sulfonate
SMILESCC(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CCCCN1CCN(C)CC1.CC[N-]CCCC(F)(F)CN1CCN(C)CC1.CC[N-]CCCCN1CCN(C)CC1.CC[N-]CCCCN1CCN(c2ccccc2)CC1.O=S(=O)([O-])C1CCNCC1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCCCC3)c2c1
InChIInChI=1S/C23H31OS.2C21H27OS.C20H29OS.C19H27OS.C16H26N3.C12H24F2N3.C11H24N3.C9H20N2.C5H11NO3S/c1-2-4-10-19(11-5-3-1)18-24-22-14-15-23(25-16-8-9-17-25)21-13-7-6-12-20(21)22;2*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;1-15(21-13-5-6-14-21)19(20)18-11-9-17(10-12-18)16-7-3-2-4-8-16;1-2-17-10-6-7-11-18-12-14-19(15-13-18)16-8-4-3-5-9-16;1-3-15-6-4-5-12(13,14)11-17-9-7-16(2)8-10-17;1-3-12-6-4-5-7-14-10-8-13(2)9-11-14;1-3-4-5-11-8-6-10(2)7-9-11;7-10(8,9)5-1-3-6-4-2-5/h6-7,12-15,19H,1-5,8-11,16-18H2;2*4-5,10-13,17H,1-3,6-9,14-16H2;10-13,16H,3-9,14-15H2,1-2H3;9-12,15-16H,2-8,13-14H2,1H3;3-5,8-9H,2,6-7,10-15H2,1H3;3-11H2,1-2H3;3-11H2,1-2H3;3-9H2,1-2H3;5-6H,1-4H2,(H,7,8,9)/q5*+1;3*-1;;/p-1
InChIKeyBTWNAHFQZUBKSG-UHFFFAOYSA-M
XLogP34.07
TPSA199.28 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds44
Heavy Atoms185
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002659.16
LogP ≤ 534.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-butyl-4-methylpiperazine;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;1-[4-(cyclooctylmethoxy)naphthalen-1-yl]thiolan-1-ium;[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[4-(4-methylpiperazin-1-yl)butyl]azanide;ethyl-[4-(4-phenylpiperazin-1-yl)butyl]azanide;piperidine-4-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-methylpiperazine;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;1-[4-(cyclooctylmethoxy)naphthalen-1-yl]thiolan-1-ium;[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[4-(4-methylpiperazin-1-yl)butyl]azanide;ethyl-[4-(4-phenylpiperazin-1-yl)butyl]azanide;piperidine-4-sulfonate?
The IUPAC name of 1-butyl-4-methylpiperazine;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;1-[4-(cyclooctylmethoxy)naphthalen-1-yl]thiolan-1-ium;[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[4-(4-methylpiperazin-1-yl)butyl]azanide;ethyl-[4-(4-phenylpiperazin-1-yl)butyl]azanide;piperidine-4-sulfonate (CID 157460610) is 1-butyl-4-methylpiperazine;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;1-[4-(cyclooctylmethoxy)naphthalen-1-yl]thiolan-1-ium;[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[4-(4-methylpiperazin-1-yl)butyl]azanide;ethyl-[4-(4-phenylpiperazin-1-yl)butyl]azanide;piperidine-4-sulfonate.
What is the SMILES notation for 1-butyl-4-methylpiperazine;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;1-[4-(cyclooctylmethoxy)naphthalen-1-yl]thiolan-1-ium;[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[4-(4-methylpiperazin-1-yl)butyl]azanide;ethyl-[4-(4-phenylpiperazin-1-yl)butyl]azanide;piperidine-4-sulfonate?
The canonical SMILES for 1-butyl-4-methylpiperazine;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;1-[4-(cyclooctylmethoxy)naphthalen-1-yl]thiolan-1-ium;[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[4-(4-methylpiperazin-1-yl)butyl]azanide;ethyl-[4-(4-phenylpiperazin-1-yl)butyl]azanide;piperidine-4-sulfonate is CC(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CCCCN1CCN(C)CC1.CC[N-]CCCC(F)(F)CN1CCN(C)CC1.CC[N-]CCCCN1CCN(C)CC1.CC[N-]CCCCN1CCN(c2ccccc2)CC1.O=S(=O)([O-])C1CCNCC1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCCCC3)c2c1.
What is the InChIKey of 1-butyl-4-methylpiperazine;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;1-[4-(cyclooctylmethoxy)naphthalen-1-yl]thiolan-1-ium;[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[4-(4-methylpiperazin-1-yl)butyl]azanide;ethyl-[4-(4-phenylpiperazin-1-yl)butyl]azanide;piperidine-4-sulfonate?
The InChIKey is BTWNAHFQZUBKSG-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H31OS.2C21H27OS.C20H29OS.C19H27OS.C16H26N3.C12H24F2N3.C11H24N3.C9H20N2.C5H11NO3S/c1-2-4-10-19(11-5-3-1)18-24-22-14-15-23(25-16-8-9-17-25)21-13-7-6-12-20(21)22;2*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;1-15(21-13-5-6-14-21)19(20)18-11-9-17(10-12-18)16-7-3-2-4-8-16;1-2-17-10-6-7-11-18-12-14-19(15-13-18)16-8-4-3-5-9-16;1-3-15-6-4-5-12(13,14)11-17-9-7-16(2)8-10-17;1-3-12-6-4-5-7-14-10-8-13(2)9-11-14;1-3-4-5-11-8-6-10(2)7-9-11;7-10(8,9)5-1-3-6-4-2-5/h6-7,12-15,19H,1-5,8-11,16-18H2;2*4-5,10-13,17H,1-3,6-9,14-16H2;10-13,16H,3-9,14-15H2,1-2H3;9-12,15-16H,2-8,13-14H2,1H3;3-5,8-9H,2,6-7,10-15H2,1H3;3-11H2,1-2H3;3-11H2,1-2H3;3-9H2,1-2H3;5-6H,1-4H2,(H,7,8,9)/q5*+1;3*-1;;/p-1.
What are the key properties of 1-butyl-4-methylpiperazine;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;1-[4-(cyclooctylmethoxy)naphthalen-1-yl]thiolan-1-ium;[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[4-(4-methylpiperazin-1-yl)butyl]azanide;ethyl-[4-(4-phenylpiperazin-1-yl)butyl]azanide;piperidine-4-sulfonate?
1-butyl-4-methylpiperazine;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;1-[4-(cyclooctylmethoxy)naphthalen-1-yl]thiolan-1-ium;[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[4-(4-methylpiperazin-1-yl)butyl]azanide;ethyl-[4-(4-phenylpiperazin-1-yl)butyl]azanide;piperidine-4-sulfonate has a molecular weight of 2659.16 g/mol, XLogP of 34.07, 44 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-methylpiperazine;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;1-[4-(cyclooctylmethoxy)naphthalen-1-yl]thiolan-1-ium;[4,4-difluoro-5-(4-methylpiperazin-1-yl)pentyl]-ethylazanide;ethyl-[4-(4-methylpiperazin-1-yl)butyl]azanide;ethyl-[4-(4-phenylpiperazin-1-yl)butyl]azanide;piperidine-4-sulfonate is sourced from PubChem (CID 157460610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).