1-(6,7,7,17,19,19,20-heptamethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-9-yl)-N-(2-sulfanylethyl)methanesulfonamide

C28H37N4O3S2+ — CID 89364410

IUPAC1-(6,7,7,17,19,19,20-heptamethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-9-yl)-N-(2-sulfanylethyl)methanesulfonamide
SMILESCC1CC(C)(C)N(C)c2cc3c(cc21)N=c1cc2c(cc1O3)=[N+](C)C(C)(C)C=C2CS(=O)(=O)NCCS
InChIInChI=1S/C28H36N4O3S2/c1-17-14-27(2,3)31(6)23-12-25-21(10-19(17)23)30-22-11-20-18(16-37(33,34)29-8-9-36)15-28(4,5)32(7)24(20)13-26(22)35-25/h10-13,15,17,29H,8-9,14,16H2,1-7H3/p+1
InChIKeyOLJNLPVYFJLZSI-UHFFFAOYSA-O
MW541.76 g/mol
LogP3.61
Rot. Bonds5

About 1-(6,7,7,17,19,19,20-heptamethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-9-yl)-N-(2-sulfanylethyl)methanesulfonamide

1-(6,7,7,17,19,19,20-heptamethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-9-yl)-N-(2-sulfanylethyl)methanesulfonamide (PubChem CID 89364410) has the molecular formula C28H37N4O3S2+ and a molecular weight of 541.76 g/mol. Its IUPAC name is 1-(6,7,7,17,19,19,20-heptamethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-9-yl)-N-(2-sulfanylethyl)methanesulfonamide.

Molecular Properties

Compound Name1-(6,7,7,17,19,19,20-heptamethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-9-yl)-N-(2-sulfanylethyl)methanesulfonamide
PubChem CID89364410
Molecular FormulaC28H37N4O3S2+
Molecular Weight541.76 g/mol
Exact Mass541.23
IUPAC Name1-(6,7,7,17,19,19,20-heptamethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-9-yl)-N-(2-sulfanylethyl)methanesulfonamide
SMILESCC1CC(C)(C)N(C)c2cc3c(cc21)N=c1cc2c(cc1O3)=[N+](C)C(C)(C)C=C2CS(=O)(=O)NCCS
InChIInChI=1S/C28H36N4O3S2/c1-17-14-27(2,3)31(6)23-12-25-21(10-19(17)23)30-22-11-20-18(16-37(33,34)29-8-9-36)15-28(4,5)32(7)24(20)13-26(22)35-25/h10-13,15,17,29H,8-9,14,16H2,1-7H3/p+1
InChIKeyOLJNLPVYFJLZSI-UHFFFAOYSA-O
XLogP3.61
TPSA74.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.76
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-(6,7,7,17,19,19,20-heptamethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-9-yl)-N-(2-sulfanylethyl)methanesulfonamide with MolForge

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Related Compounds

1-(6-ethyl-7,7,17,19,19,20-hexamethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-9-yl)-N,N-bis(2-hydroxyethyl)methanesulfonamide
CID 58350934
N,N-didecyl-1-(6-ethyl-7,7,17,19,19,20-hexamethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-9-yl)methanesulfonamide
CID 58350920
3-[7,7,19,19-tetramethyl-20-[4-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-9,17-bis(sulfomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-6-yl]propane-1-sulfonate
CID 167313046
4-[8-[(Z)-4,4-dimethylpent-2-en-2-yl]-2,2,4-trimethyl-9-methylidene-3,4-dihydropyrido[3,2-b]phenoxazin-1-yl]butane-1-sulfonic acid
CID 90047883
[13-(3-tert-butylbenzene-6-id-1-yl)-6,7,7,19,19,20-hexamethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonic acid;cobalt
CID 156719328
3-[19,19-dimethyl-20-(4-oxopentyl)-17-(sulfonatomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]propane-1-sulfonate
CID 58049229
N-[[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methyl]propan-1-amine
CID 125047361
[6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-7,7,17,19,19-pentamethyl-20-(3-sulfopropyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-9-yl]methanesulfonate;N-ethyl-N-propan-2-ylpropan-2-amine
CID 173039319
N-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methyl]ethanamine
CID 133203039
1,2,2,4-tetramethyl-3,4-dihydroquinoline-6-carboxylic acid
CID 66490899
3-carboxy-4-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfonatomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate;bis(triethylazanium)
CID 167312893
17-ethyl-6,7,7,9,19,19,20-heptamethyl-13-(3-propan-2-ylphenyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaene
CID 130353455

Frequently Asked Questions

What is the IUPAC name of 1-(6,7,7,17,19,19,20-heptamethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-9-yl)-N-(2-sulfanylethyl)methanesulfonamide?
The IUPAC name of 1-(6,7,7,17,19,19,20-heptamethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-9-yl)-N-(2-sulfanylethyl)methanesulfonamide (CID 89364410) is 1-(6,7,7,17,19,19,20-heptamethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-9-yl)-N-(2-sulfanylethyl)methanesulfonamide.
What is the SMILES notation for 1-(6,7,7,17,19,19,20-heptamethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-9-yl)-N-(2-sulfanylethyl)methanesulfonamide?
The canonical SMILES for 1-(6,7,7,17,19,19,20-heptamethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-9-yl)-N-(2-sulfanylethyl)methanesulfonamide is CC1CC(C)(C)N(C)c2cc3c(cc21)N=c1cc2c(cc1O3)=[N+](C)C(C)(C)C=C2CS(=O)(=O)NCCS.
What is the InChIKey of 1-(6,7,7,17,19,19,20-heptamethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-9-yl)-N-(2-sulfanylethyl)methanesulfonamide?
The InChIKey is OLJNLPVYFJLZSI-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H36N4O3S2/c1-17-14-27(2,3)31(6)23-12-25-21(10-19(17)23)30-22-11-20-18(16-37(33,34)29-8-9-36)15-28(4,5)32(7)24(20)13-26(22)35-25/h10-13,15,17,29H,8-9,14,16H2,1-7H3/p+1.
What are the key properties of 1-(6,7,7,17,19,19,20-heptamethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-9-yl)-N-(2-sulfanylethyl)methanesulfonamide?
1-(6,7,7,17,19,19,20-heptamethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-9-yl)-N-(2-sulfanylethyl)methanesulfonamide has a molecular weight of 541.76 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7,7,17,19,19,20-heptamethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-9-yl)-N-(2-sulfanylethyl)methanesulfonamide is sourced from PubChem (CID 89364410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).