2-[20-ethyl-2,2,7,7,9,19,19-heptamethyl-17-(trioxidanylsulfanylmethyl)-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),11,13,15,17,20-octaen-6-yl]acetic acid

C32H41N2O5S+ — CID 58689938

IUPAC2-[20-ethyl-2,2,7,7,9,19,19-heptamethyl-17-(trioxidanylsulfanylmethyl)-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),11,13,15,17,20-octaen-6-yl]acetic acid
SMILESCC[N+]1=c2cc3c(cc2C(CSOOO)=CC1(C)C)=Cc1cc2c(cc1C3(C)C)N(CC(=O)O)C(C)(C)CC2C
InChIInChI=1S/C32H40N2O5S/c1-9-33-28-14-26-21(12-24(28)22(16-31(33,5)6)18-40-39-38-37)10-20-11-23-19(2)15-30(3,4)34(17-29(35)36)27(23)13-25(20)32(26,7)8/h10-14,16,19H,9,15,17-18H2,1-8H3,(H-,35,36,37)/p+1
InChIKeyMHHQJEZFNOIDSG-UHFFFAOYSA-O
MW565.76 g/mol
LogP5.09
Rot. Bonds7

About 2-[20-ethyl-2,2,7,7,9,19,19-heptamethyl-17-(trioxidanylsulfanylmethyl)-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),11,13,15,17,20-octaen-6-yl]acetic acid

2-[20-ethyl-2,2,7,7,9,19,19-heptamethyl-17-(trioxidanylsulfanylmethyl)-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),11,13,15,17,20-octaen-6-yl]acetic acid (PubChem CID 58689938) has the molecular formula C32H41N2O5S+ and a molecular weight of 565.76 g/mol. Its IUPAC name is 2-[20-ethyl-2,2,7,7,9,19,19-heptamethyl-17-(trioxidanylsulfanylmethyl)-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),11,13,15,17,20-octaen-6-yl]acetic acid.

Molecular Properties

Compound Name2-[20-ethyl-2,2,7,7,9,19,19-heptamethyl-17-(trioxidanylsulfanylmethyl)-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),11,13,15,17,20-octaen-6-yl]acetic acid
PubChem CID58689938
Molecular FormulaC32H41N2O5S+
Molecular Weight565.76 g/mol
Exact Mass565.27
IUPAC Name2-[20-ethyl-2,2,7,7,9,19,19-heptamethyl-17-(trioxidanylsulfanylmethyl)-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),11,13,15,17,20-octaen-6-yl]acetic acid
SMILESCC[N+]1=c2cc3c(cc2C(CSOOO)=CC1(C)C)=Cc1cc2c(cc1C3(C)C)N(CC(=O)O)C(C)(C)CC2C
InChIInChI=1S/C32H40N2O5S/c1-9-33-28-14-26-21(12-24(28)22(16-31(33,5)6)18-40-39-38-37)10-20-11-23-19(2)15-30(3,4)34(17-29(35)36)27(23)13-25(20)32(26,7)8/h10-14,16,19H,9,15,17-18H2,1-8H3,(H-,35,36,37)/p+1
InChIKeyMHHQJEZFNOIDSG-UHFFFAOYSA-O
XLogP5.09
TPSA82.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.76
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[20-ethyl-2,2,7,7,9,19,19-heptamethyl-17-(trioxidanylsulfanylmethyl)-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),11,13,15,17,20-octaen-6-yl]acetic acid with MolForge

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Related Compounds

2-(7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)acetic acid
CID 133219815
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
2-[1-ethyl-2,2,11,11-tetramethyl-4-(trioxidanylsulfanylmethyl)-9H-naphtho[3,2-g]quinolin-8-yl]-4-methylpent-2-ene-1-sulfonic acid
CID 123200503
4-[(6S)-3-ethoxycarbonyl-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid
CID 98053154
2-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)acetohydrazide
CID 132649450
2,2,4,7-tetramethyl-6-nitroso-1-octyl-3,4-dihydroquinoline
CID 59079307
2-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)acetate
CID 20695985
(4S)-1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinoline-6-carbaldehyde
CID 99130482
(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methanamine
CID 133203005
(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methanamine
CID 133198872
ethyl 5-(1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2H-triazole-4-carboxylate
CID 169400922

Frequently Asked Questions

What is the IUPAC name of 2-[20-ethyl-2,2,7,7,9,19,19-heptamethyl-17-(trioxidanylsulfanylmethyl)-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),11,13,15,17,20-octaen-6-yl]acetic acid?
The IUPAC name of 2-[20-ethyl-2,2,7,7,9,19,19-heptamethyl-17-(trioxidanylsulfanylmethyl)-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),11,13,15,17,20-octaen-6-yl]acetic acid (CID 58689938) is 2-[20-ethyl-2,2,7,7,9,19,19-heptamethyl-17-(trioxidanylsulfanylmethyl)-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),11,13,15,17,20-octaen-6-yl]acetic acid.
What is the SMILES notation for 2-[20-ethyl-2,2,7,7,9,19,19-heptamethyl-17-(trioxidanylsulfanylmethyl)-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),11,13,15,17,20-octaen-6-yl]acetic acid?
The canonical SMILES for 2-[20-ethyl-2,2,7,7,9,19,19-heptamethyl-17-(trioxidanylsulfanylmethyl)-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),11,13,15,17,20-octaen-6-yl]acetic acid is CC[N+]1=c2cc3c(cc2C(CSOOO)=CC1(C)C)=Cc1cc2c(cc1C3(C)C)N(CC(=O)O)C(C)(C)CC2C.
What is the InChIKey of 2-[20-ethyl-2,2,7,7,9,19,19-heptamethyl-17-(trioxidanylsulfanylmethyl)-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),11,13,15,17,20-octaen-6-yl]acetic acid?
The InChIKey is MHHQJEZFNOIDSG-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H40N2O5S/c1-9-33-28-14-26-21(12-24(28)22(16-31(33,5)6)18-40-39-38-37)10-20-11-23-19(2)15-30(3,4)34(17-29(35)36)27(23)13-25(20)32(26,7)8/h10-14,16,19H,9,15,17-18H2,1-8H3,(H-,35,36,37)/p+1.
What are the key properties of 2-[20-ethyl-2,2,7,7,9,19,19-heptamethyl-17-(trioxidanylsulfanylmethyl)-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),11,13,15,17,20-octaen-6-yl]acetic acid?
2-[20-ethyl-2,2,7,7,9,19,19-heptamethyl-17-(trioxidanylsulfanylmethyl)-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),11,13,15,17,20-octaen-6-yl]acetic acid has a molecular weight of 565.76 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[20-ethyl-2,2,7,7,9,19,19-heptamethyl-17-(trioxidanylsulfanylmethyl)-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),11,13,15,17,20-octaen-6-yl]acetic acid is sourced from PubChem (CID 58689938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).