4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-phenylpiperidin-1-yl)sulfonyl-1,5-diaza-9-azoniacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-phenylpiperidin-1-yl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;4-[[9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;1-(3-methylimidazol-3-ium-1-yl)sulfonyl-4-phenylpiperidine;chloride

C112H173ClN17O12S6+ — CID 162026335

IUPAC4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-phenylpiperidin-1-yl)sulfonyl-1,5-diaza-9-azoniacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-phenylpiperidin-1-yl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;4-[[9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;1-(3-methylimidazol-3-ium-1-yl)sulfonyl-4-phenylpiperidine;chloride
SMILESC=C1CN(S(=O)(=O)c2ccc(N(C)C)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)N2CCC(c3ccccc3)CC2)C1.C=C1CN(S(=O)(=O)c2ccc(N(C)C)cc2)CCC[NH+](CC2CCCCC2)CCCN(S(=O)(=O)N2CCC(c3ccccc3)CC2)C1.C=C1CNCCCN(CC2CCCCC2)CCCN(S(=O)(=O)c2ccc(N(C)C)cc2)C1.C[n+]1ccn(S(=O)(=O)N2CCC(c3ccccc3)CC2)c1.[Cl-]
InChIInChI=1S/2C36H55N5O4S2.C25H42N4O2S.C15H20N3O2S.ClH/c2*1-31-28-40(46(42,43)36-18-16-35(17-19-36)37(2)3)24-10-22-38(30-32-12-6-4-7-13-32)23-11-25-41(29-31)47(44,45)39-26-20-34(21-27-39)33-14-8-5-9-15-33;1-22-19-26-15-7-16-28(21-23-9-5-4-6-10-23)17-8-18-29(20-22)32(30,31)25-13-11-24(12-14-25)27(2)3;1-16-11-12-18(13-16)21(19,20)17-9-7-15(8-10-17)14-5-3-2-4-6-14;/h2*5,8-9,14-19,32,34H,1,4,6-7,10-13,20-30H2,2-3H3;11-14,23,26H,1,4-10,15-21H2,2-3H3;2-6,11-13,15H,7-10H2,1H3;1H/q;;;+1;
InChIKeyKTZHGFUEHXJXDU-UHFFFAOYSA-N
MW2177.58 g/mol
LogP11.24
Rot. Bonds24

About 4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-phenylpiperidin-1-yl)sulfonyl-1,5-diaza-9-azoniacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-phenylpiperidin-1-yl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;4-[[9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;1-(3-methylimidazol-3-ium-1-yl)sulfonyl-4-phenylpiperidine;chloride

4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-phenylpiperidin-1-yl)sulfonyl-1,5-diaza-9-azoniacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-phenylpiperidin-1-yl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;4-[[9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;1-(3-methylimidazol-3-ium-1-yl)sulfonyl-4-phenylpiperidine;chloride (PubChem CID 162026335) has the molecular formula C112H173ClN17O12S6+ and a molecular weight of 2177.58 g/mol. Its IUPAC name is 4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-phenylpiperidin-1-yl)sulfonyl-1,5-diaza-9-azoniacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-phenylpiperidin-1-yl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;4-[[9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;1-(3-methylimidazol-3-ium-1-yl)sulfonyl-4-phenylpiperidine;chloride.

Molecular Properties

Compound Name4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-phenylpiperidin-1-yl)sulfonyl-1,5-diaza-9-azoniacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-phenylpiperidin-1-yl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;4-[[9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;1-(3-methylimidazol-3-ium-1-yl)sulfonyl-4-phenylpiperidine;chloride
PubChem CID162026335
Molecular FormulaC112H173ClN17O12S6+
Molecular Weight2177.58 g/mol
Exact Mass2175.15
IUPAC Name4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-phenylpiperidin-1-yl)sulfonyl-1,5-diaza-9-azoniacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-phenylpiperidin-1-yl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;4-[[9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;1-(3-methylimidazol-3-ium-1-yl)sulfonyl-4-phenylpiperidine;chloride
SMILESC=C1CN(S(=O)(=O)c2ccc(N(C)C)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)N2CCC(c3ccccc3)CC2)C1.C=C1CN(S(=O)(=O)c2ccc(N(C)C)cc2)CCC[NH+](CC2CCCCC2)CCCN(S(=O)(=O)N2CCC(c3ccccc3)CC2)C1.C=C1CNCCCN(CC2CCCCC2)CCCN(S(=O)(=O)c2ccc(N(C)C)cc2)C1.C[n+]1ccn(S(=O)(=O)N2CCC(c3ccccc3)CC2)c1.[Cl-]
InChIInChI=1S/2C36H55N5O4S2.C25H42N4O2S.C15H20N3O2S.ClH/c2*1-31-28-40(46(42,43)36-18-16-35(17-19-36)37(2)3)24-10-22-38(30-32-12-6-4-7-13-32)23-11-25-41(29-31)47(44,45)39-26-20-34(21-27-39)33-14-8-5-9-15-33;1-22-19-26-15-7-16-28(21-23-9-5-4-6-10-23)17-8-18-29(20-22)32(30,31)25-13-11-24(12-14-25)27(2)3;1-16-11-12-18(13-16)21(19,20)17-9-7-15(8-10-17)14-5-3-2-4-6-14;/h2*5,8-9,14-19,32,34H,1,4,6-7,10-13,20-30H2,2-3H3;11-14,23,26H,1,4-10,15-21H2,2-3H3;2-6,11-13,15H,7-10H2,1H3;1H/q;;;+1;
InChIKeyKTZHGFUEHXJXDU-UHFFFAOYSA-N
XLogP11.24
TPSA272.24 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002177.58
LogP ≤ 511.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-phenylpiperidin-1-yl)sulfonyl-1,5-diaza-9-azoniacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-phenylpiperidin-1-yl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;4-[[9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;1-(3-methylimidazol-3-ium-1-yl)sulfonyl-4-phenylpiperidine;chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-phenylpiperidin-1-yl)sulfonyl-1,5-diaza-9-azoniacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-phenylpiperidin-1-yl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;4-[[9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;1-(3-methylimidazol-3-ium-1-yl)sulfonyl-4-phenylpiperidine;chloride?
The IUPAC name of 4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-phenylpiperidin-1-yl)sulfonyl-1,5-diaza-9-azoniacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-phenylpiperidin-1-yl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;4-[[9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;1-(3-methylimidazol-3-ium-1-yl)sulfonyl-4-phenylpiperidine;chloride (CID 162026335) is 4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-phenylpiperidin-1-yl)sulfonyl-1,5-diaza-9-azoniacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-phenylpiperidin-1-yl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;4-[[9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;1-(3-methylimidazol-3-ium-1-yl)sulfonyl-4-phenylpiperidine;chloride.
What is the SMILES notation for 4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-phenylpiperidin-1-yl)sulfonyl-1,5-diaza-9-azoniacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-phenylpiperidin-1-yl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;4-[[9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;1-(3-methylimidazol-3-ium-1-yl)sulfonyl-4-phenylpiperidine;chloride?
The canonical SMILES for 4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-phenylpiperidin-1-yl)sulfonyl-1,5-diaza-9-azoniacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-phenylpiperidin-1-yl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;4-[[9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;1-(3-methylimidazol-3-ium-1-yl)sulfonyl-4-phenylpiperidine;chloride is C=C1CN(S(=O)(=O)c2ccc(N(C)C)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)N2CCC(c3ccccc3)CC2)C1.C=C1CN(S(=O)(=O)c2ccc(N(C)C)cc2)CCC[NH+](CC2CCCCC2)CCCN(S(=O)(=O)N2CCC(c3ccccc3)CC2)C1.C=C1CNCCCN(CC2CCCCC2)CCCN(S(=O)(=O)c2ccc(N(C)C)cc2)C1.C[n+]1ccn(S(=O)(=O)N2CCC(c3ccccc3)CC2)c1.[Cl-].
What is the InChIKey of 4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-phenylpiperidin-1-yl)sulfonyl-1,5-diaza-9-azoniacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-phenylpiperidin-1-yl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;4-[[9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;1-(3-methylimidazol-3-ium-1-yl)sulfonyl-4-phenylpiperidine;chloride?
The InChIKey is KTZHGFUEHXJXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C36H55N5O4S2.C25H42N4O2S.C15H20N3O2S.ClH/c2*1-31-28-40(46(42,43)36-18-16-35(17-19-36)37(2)3)24-10-22-38(30-32-12-6-4-7-13-32)23-11-25-41(29-31)47(44,45)39-26-20-34(21-27-39)33-14-8-5-9-15-33;1-22-19-26-15-7-16-28(21-23-9-5-4-6-10-23)17-8-18-29(20-22)32(30,31)25-13-11-24(12-14-25)27(2)3;1-16-11-12-18(13-16)21(19,20)17-9-7-15(8-10-17)14-5-3-2-4-6-14;/h2*5,8-9,14-19,32,34H,1,4,6-7,10-13,20-30H2,2-3H3;11-14,23,26H,1,4-10,15-21H2,2-3H3;2-6,11-13,15H,7-10H2,1H3;1H/q;;;+1;.
What are the key properties of 4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-phenylpiperidin-1-yl)sulfonyl-1,5-diaza-9-azoniacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-phenylpiperidin-1-yl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;4-[[9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;1-(3-methylimidazol-3-ium-1-yl)sulfonyl-4-phenylpiperidine;chloride?
4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-phenylpiperidin-1-yl)sulfonyl-1,5-diaza-9-azoniacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-phenylpiperidin-1-yl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;4-[[9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;1-(3-methylimidazol-3-ium-1-yl)sulfonyl-4-phenylpiperidine;chloride has a molecular weight of 2177.58 g/mol, XLogP of 11.24, 24 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-phenylpiperidin-1-yl)sulfonyl-1,5-diaza-9-azoniacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-phenylpiperidin-1-yl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;4-[[9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;1-(3-methylimidazol-3-ium-1-yl)sulfonyl-4-phenylpiperidine;chloride is sourced from PubChem (CID 162026335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).