1-[3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-5,9-diaza-1-azoniacyclododec-1-yl]ethanone

C26H36N3O5S2+ — CID 21146686

IUPAC1-[3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-5,9-diaza-1-azoniacyclododec-1-yl]ethanone
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCNCCC[N+](C(C)=O)(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C26H36N3O5S2/c1-21-7-11-25(12-8-21)35(31,32)28-17-5-15-27-16-6-18-29(24(4)30,20-23(3)19-28)36(33,34)26-13-9-22(2)10-14-26/h7-14,27H,3,5-6,15-20H2,1-2,4H3/q+1
InChIKeyADNUVQKLLJLIGV-UHFFFAOYSA-N
MW534.72 g/mol
LogP2.99
Rot. Bonds4

About 1-[3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-5,9-diaza-1-azoniacyclododec-1-yl]ethanone

1-[3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-5,9-diaza-1-azoniacyclododec-1-yl]ethanone (PubChem CID 21146686) has the molecular formula C26H36N3O5S2+ and a molecular weight of 534.72 g/mol. Its IUPAC name is 1-[3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-5,9-diaza-1-azoniacyclododec-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-5,9-diaza-1-azoniacyclododec-1-yl]ethanone
PubChem CID21146686
Molecular FormulaC26H36N3O5S2+
Molecular Weight534.72 g/mol
Exact Mass534.21
IUPAC Name1-[3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-5,9-diaza-1-azoniacyclododec-1-yl]ethanone
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCNCCC[N+](C(C)=O)(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C26H36N3O5S2/c1-21-7-11-25(12-8-21)35(31,32)28-17-5-15-27-16-6-18-29(24(4)30,20-23(3)19-28)36(33,34)26-13-9-22(2)10-14-26/h7-14,27H,3,5-6,15-20H2,1-2,4H3/q+1
InChIKeyADNUVQKLLJLIGV-UHFFFAOYSA-N
XLogP2.99
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.72
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,11-bis-(4-methylphenyl)sulfonyl-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene
CID 11800633
4,12-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8,12-triazacyclotetradecane
CID 10839404
1-(4-methylphenyl)sulfonyl-5-methylsulfonyl-1,5,9,13-tetrazacyclohexadecane
CID 142646284
1-[7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]propan-1-one
CID 11663956
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
1,1-bis-(4-methylphenyl)sulfonyl-5,9,13-triaza-1-azoniacyclohexadecane
CID 70112849
1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane
CID 172867320
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
1-(benzenesulfonyl)-9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride
CID 127031827
1-[3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]ethanone
CID 7355169
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
2-(4-methylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 120718665

Frequently Asked Questions

What is the IUPAC name of 1-[3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-5,9-diaza-1-azoniacyclododec-1-yl]ethanone?
The IUPAC name of 1-[3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-5,9-diaza-1-azoniacyclododec-1-yl]ethanone (CID 21146686) is 1-[3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-5,9-diaza-1-azoniacyclododec-1-yl]ethanone.
What is the SMILES notation for 1-[3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-5,9-diaza-1-azoniacyclododec-1-yl]ethanone?
The canonical SMILES for 1-[3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-5,9-diaza-1-azoniacyclododec-1-yl]ethanone is C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCNCCC[N+](C(C)=O)(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of 1-[3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-5,9-diaza-1-azoniacyclododec-1-yl]ethanone?
The InChIKey is ADNUVQKLLJLIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N3O5S2/c1-21-7-11-25(12-8-21)35(31,32)28-17-5-15-27-16-6-18-29(24(4)30,20-23(3)19-28)36(33,34)26-13-9-22(2)10-14-26/h7-14,27H,3,5-6,15-20H2,1-2,4H3/q+1.
What are the key properties of 1-[3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-5,9-diaza-1-azoniacyclododec-1-yl]ethanone?
1-[3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-5,9-diaza-1-azoniacyclododec-1-yl]ethanone has a molecular weight of 534.72 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-5,9-diaza-1-azoniacyclododec-1-yl]ethanone is sourced from PubChem (CID 21146686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).