2-[2-[6,9,20-triethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-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]imidazol-1-yl]acetic acid

C35H41N4O6S+ — CID 76743316

IUPAC2-[2-[6,9,20-triethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-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]imidazol-1-yl]acetic acid
SMILESCCC1=CC(C)(C)[N+](CC)=c2cc3c(cc21)=C(c1nccn1CC(=O)O)c1cc2c(cc1O3)N(CC)C(C)(C)C=C2CS(=O)(=O)O
InChIInChI=1S/C35H40N4O6S/c1-8-21-17-34(4,5)38(9-2)27-15-29-25(13-23(21)27)32(33-36-11-12-37(33)19-31(40)41)26-14-24-22(20-46(42,43)44)18-35(6,7)39(10-3)28(24)16-30(26)45-29/h11-18H,8-10,19-20H2,1-7H3,(H-,40,41,42,43,44)/p+1
InChIKeyJGDRMTXSMXAWRP-UHFFFAOYSA-O
MW645.80 g/mol
LogP4.31
Rot. Bonds8

About 2-[2-[6,9,20-triethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-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]imidazol-1-yl]acetic acid

2-[2-[6,9,20-triethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-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]imidazol-1-yl]acetic acid (PubChem CID 76743316) has the molecular formula C35H41N4O6S+ and a molecular weight of 645.80 g/mol. Its IUPAC name is 2-[2-[6,9,20-triethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-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]imidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[6,9,20-triethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-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]imidazol-1-yl]acetic acid
PubChem CID76743316
Molecular FormulaC35H41N4O6S+
Molecular Weight645.80 g/mol
Exact Mass645.27
IUPAC Name2-[2-[6,9,20-triethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-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]imidazol-1-yl]acetic acid
SMILESCCC1=CC(C)(C)[N+](CC)=c2cc3c(cc21)=C(c1nccn1CC(=O)O)c1cc2c(cc1O3)N(CC)C(C)(C)C=C2CS(=O)(=O)O
InChIInChI=1S/C35H40N4O6S/c1-8-21-17-34(4,5)38(9-2)27-15-29-25(13-23(21)27)32(33-36-11-12-37(33)19-31(40)41)26-14-24-22(20-46(42,43)44)18-35(6,7)39(10-3)28(24)16-30(26)45-29/h11-18H,8-10,19-20H2,1-7H3,(H-,40,41,42,43,44)/p+1
InChIKeyJGDRMTXSMXAWRP-UHFFFAOYSA-O
XLogP4.31
TPSA124.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.80
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[6,9,20-triethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-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]imidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[6,9,20-triethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-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]imidazol-1-yl]acetic acid (CID 76743316) is 2-[2-[6,9,20-triethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-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]imidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[6,9,20-triethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-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]imidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[6,9,20-triethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-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]imidazol-1-yl]acetic acid is CCC1=CC(C)(C)[N+](CC)=c2cc3c(cc21)=C(c1nccn1CC(=O)O)c1cc2c(cc1O3)N(CC)C(C)(C)C=C2CS(=O)(=O)O.
What is the InChIKey of 2-[2-[6,9,20-triethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-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]imidazol-1-yl]acetic acid?
The InChIKey is JGDRMTXSMXAWRP-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H40N4O6S/c1-8-21-17-34(4,5)38(9-2)27-15-29-25(13-23(21)27)32(33-36-11-12-37(33)19-31(40)41)26-14-24-22(20-46(42,43)44)18-35(6,7)39(10-3)28(24)16-30(26)45-29/h11-18H,8-10,19-20H2,1-7H3,(H-,40,41,42,43,44)/p+1.
What are the key properties of 2-[2-[6,9,20-triethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-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]imidazol-1-yl]acetic acid?
2-[2-[6,9,20-triethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-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]imidazol-1-yl]acetic acid has a molecular weight of 645.80 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6,9,20-triethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-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]imidazol-1-yl]acetic acid is sourced from PubChem (CID 76743316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).