1,1-bis-(4-methylphenyl)sulfonyl-5,9,13-triaza-1-azoniacyclohexadecane

C26H41N4O4S2+ — CID 70112849

IUPAC1,1-bis-(4-methylphenyl)sulfonyl-5,9,13-triaza-1-azoniacyclohexadecane
SMILESCc1ccc(S(=O)(=O)[N+]2(S(=O)(=O)c3ccc(C)cc3)CCCNCCCNCCCNCCC2)cc1
InChIInChI=1S/C26H41N4O4S2/c1-23-7-11-25(12-8-23)35(31,32)30(36(33,34)26-13-9-24(2)10-14-26)21-5-19-28-17-3-15-27-16-4-18-29-20-6-22-30/h7-14,27-29H,3-6,15-22H2,1-2H3/q+1
InChIKeyDLWBDHBIDGYXJC-UHFFFAOYSA-N
MW537.77 g/mol
LogP2.54
Rot. Bonds4

About 1,1-bis-(4-methylphenyl)sulfonyl-5,9,13-triaza-1-azoniacyclohexadecane

1,1-bis-(4-methylphenyl)sulfonyl-5,9,13-triaza-1-azoniacyclohexadecane (PubChem CID 70112849) has the molecular formula C26H41N4O4S2+ and a molecular weight of 537.77 g/mol. Its IUPAC name is 1,1-bis-(4-methylphenyl)sulfonyl-5,9,13-triaza-1-azoniacyclohexadecane.

Molecular Properties

Compound Name1,1-bis-(4-methylphenyl)sulfonyl-5,9,13-triaza-1-azoniacyclohexadecane
PubChem CID70112849
Molecular FormulaC26H41N4O4S2+
Molecular Weight537.77 g/mol
Exact Mass537.26
IUPAC Name1,1-bis-(4-methylphenyl)sulfonyl-5,9,13-triaza-1-azoniacyclohexadecane
SMILESCc1ccc(S(=O)(=O)[N+]2(S(=O)(=O)c3ccc(C)cc3)CCCNCCCNCCCNCCC2)cc1
InChIInChI=1S/C26H41N4O4S2/c1-23-7-11-25(12-8-23)35(31,32)30(36(33,34)26-13-9-24(2)10-14-26)21-5-19-28-17-3-15-27-16-4-18-29-20-6-22-30/h7-14,27-29H,3-6,15-22H2,1-2H3/q+1
InChIKeyDLWBDHBIDGYXJC-UHFFFAOYSA-N
XLogP2.54
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.77
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1,1-bis-(4-methylphenyl)sulfonyl-1,4,7-triazonan-1-ium
CID 57179240
1-(4-methylphenyl)sulfonyl-5-methylsulfonyl-1,5,9,13-tetrazacyclohexadecane
CID 142646284
1-[3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-5,9-diaza-1-azoniacyclododec-1-yl]ethanone
CID 21146686
N-(azepan-4-yl)-N,4-dimethylbenzenesulfonamide
CID 107173095
4,12-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8,12-triazacyclotetradecane
CID 10839404
1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane
CID 172867320
methyl (2S)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-1-ium-1-carboxylate
CID 57028097
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
(4-fluoropiperidin-4-yl)methyl 4-methylbenzenesulfonate
CID 135152125
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
3,11-bis-(4-methylphenyl)sulfonyl-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene
CID 11800633

Frequently Asked Questions

What is the IUPAC name of 1,1-bis-(4-methylphenyl)sulfonyl-5,9,13-triaza-1-azoniacyclohexadecane?
The IUPAC name of 1,1-bis-(4-methylphenyl)sulfonyl-5,9,13-triaza-1-azoniacyclohexadecane (CID 70112849) is 1,1-bis-(4-methylphenyl)sulfonyl-5,9,13-triaza-1-azoniacyclohexadecane.
What is the SMILES notation for 1,1-bis-(4-methylphenyl)sulfonyl-5,9,13-triaza-1-azoniacyclohexadecane?
The canonical SMILES for 1,1-bis-(4-methylphenyl)sulfonyl-5,9,13-triaza-1-azoniacyclohexadecane is Cc1ccc(S(=O)(=O)[N+]2(S(=O)(=O)c3ccc(C)cc3)CCCNCCCNCCCNCCC2)cc1.
What is the InChIKey of 1,1-bis-(4-methylphenyl)sulfonyl-5,9,13-triaza-1-azoniacyclohexadecane?
The InChIKey is DLWBDHBIDGYXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N4O4S2/c1-23-7-11-25(12-8-23)35(31,32)30(36(33,34)26-13-9-24(2)10-14-26)21-5-19-28-17-3-15-27-16-4-18-29-20-6-22-30/h7-14,27-29H,3-6,15-22H2,1-2H3/q+1.
What are the key properties of 1,1-bis-(4-methylphenyl)sulfonyl-5,9,13-triaza-1-azoniacyclohexadecane?
1,1-bis-(4-methylphenyl)sulfonyl-5,9,13-triaza-1-azoniacyclohexadecane has a molecular weight of 537.77 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis-(4-methylphenyl)sulfonyl-5,9,13-triaza-1-azoniacyclohexadecane is sourced from PubChem (CID 70112849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).