6-(14,15-dimethyl-13-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,13-hexaen-15-yl)hexanoic acid;6-(14,15-dimethyl-3-sulfo-13-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9(16),13-hexaen-15-yl)hexanoic acid;sulfur trioxide

C46H56N2O10S2+2 — CID 123829653

IUPAC6-(14,15-dimethyl-13-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,13-hexaen-15-yl)hexanoic acid;6-(14,15-dimethyl-3-sulfo-13-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9(16),13-hexaen-15-yl)hexanoic acid;sulfur trioxide
SMILESCC1=[N+]2CCCc3cc4cccc(S(=O)(=O)O)c4c(c32)C1(C)CCCCCC(=O)O.CC1=[N+]2CCCc3cc4ccccc4c(c32)C1(C)CCCCCC(=O)O.O=S(=O)=O
InChIInChI=1S/C23H27NO5S.C23H27NO2.O3S/c1-15-23(2,12-5-3-4-11-19(25)26)21-20-16(8-6-10-18(20)30(27,28)29)14-17-9-7-13-24(15)22(17)21;1-16-23(2,13-7-3-4-12-20(25)26)21-19-11-6-5-9-17(19)15-18-10-8-14-24(16)22(18)21;1-4(2)3/h6,8,10,14H,3-5,7,9,11-13H2,1-2H3,(H-,25,26,27,28,29);5-6,9,11,15H,3-4,7-8,10,12-14H2,1-2H3;/p+2
InChIKeyRIQVUDXDSKBVRO-UHFFFAOYSA-P
MW861.09 g/mol
LogP8.64
Rot. Bonds13

About 6-(14,15-dimethyl-13-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,13-hexaen-15-yl)hexanoic acid;6-(14,15-dimethyl-3-sulfo-13-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9(16),13-hexaen-15-yl)hexanoic acid;sulfur trioxide

6-(14,15-dimethyl-13-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,13-hexaen-15-yl)hexanoic acid;6-(14,15-dimethyl-3-sulfo-13-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9(16),13-hexaen-15-yl)hexanoic acid;sulfur trioxide (PubChem CID 123829653) has the molecular formula C46H56N2O10S2+2 and a molecular weight of 861.09 g/mol. Its IUPAC name is 6-(14,15-dimethyl-13-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,13-hexaen-15-yl)hexanoic acid;6-(14,15-dimethyl-3-sulfo-13-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9(16),13-hexaen-15-yl)hexanoic acid;sulfur trioxide.

Molecular Properties

Compound Name6-(14,15-dimethyl-13-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,13-hexaen-15-yl)hexanoic acid;6-(14,15-dimethyl-3-sulfo-13-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9(16),13-hexaen-15-yl)hexanoic acid;sulfur trioxide
PubChem CID123829653
Molecular FormulaC46H56N2O10S2+2
Molecular Weight861.09 g/mol
Exact Mass860.34
IUPAC Name6-(14,15-dimethyl-13-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,13-hexaen-15-yl)hexanoic acid;6-(14,15-dimethyl-3-sulfo-13-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9(16),13-hexaen-15-yl)hexanoic acid;sulfur trioxide
SMILESCC1=[N+]2CCCc3cc4cccc(S(=O)(=O)O)c4c(c32)C1(C)CCCCCC(=O)O.CC1=[N+]2CCCc3cc4ccccc4c(c32)C1(C)CCCCCC(=O)O.O=S(=O)=O
InChIInChI=1S/C23H27NO5S.C23H27NO2.O3S/c1-15-23(2,12-5-3-4-11-19(25)26)21-20-16(8-6-10-18(20)30(27,28)29)14-17-9-7-13-24(15)22(17)21;1-16-23(2,13-7-3-4-12-20(25)26)21-19-11-6-5-9-17(19)15-18-10-8-14-24(16)22(18)21;1-4(2)3/h6,8,10,14H,3-5,7,9,11-13H2,1-2H3,(H-,25,26,27,28,29);5-6,9,11,15H,3-4,7-8,10,12-14H2,1-2H3;/p+2
InChIKeyRIQVUDXDSKBVRO-UHFFFAOYSA-P
XLogP8.64
TPSA186.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.09
LogP ≤ 58.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 6-(14,15-dimethyl-13-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,13-hexaen-15-yl)hexanoic acid;6-(14,15-dimethyl-3-sulfo-13-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9(16),13-hexaen-15-yl)hexanoic acid;sulfur trioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(14,15-dimethyl-13-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,13-hexaen-15-yl)hexanoic acid;6-(14,15-dimethyl-3-sulfo-13-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9(16),13-hexaen-15-yl)hexanoic acid;sulfur trioxide?
The IUPAC name of 6-(14,15-dimethyl-13-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,13-hexaen-15-yl)hexanoic acid;6-(14,15-dimethyl-3-sulfo-13-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9(16),13-hexaen-15-yl)hexanoic acid;sulfur trioxide (CID 123829653) is 6-(14,15-dimethyl-13-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,13-hexaen-15-yl)hexanoic acid;6-(14,15-dimethyl-3-sulfo-13-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9(16),13-hexaen-15-yl)hexanoic acid;sulfur trioxide.
What is the SMILES notation for 6-(14,15-dimethyl-13-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,13-hexaen-15-yl)hexanoic acid;6-(14,15-dimethyl-3-sulfo-13-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9(16),13-hexaen-15-yl)hexanoic acid;sulfur trioxide?
The canonical SMILES for 6-(14,15-dimethyl-13-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,13-hexaen-15-yl)hexanoic acid;6-(14,15-dimethyl-3-sulfo-13-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9(16),13-hexaen-15-yl)hexanoic acid;sulfur trioxide is CC1=[N+]2CCCc3cc4cccc(S(=O)(=O)O)c4c(c32)C1(C)CCCCCC(=O)O.CC1=[N+]2CCCc3cc4ccccc4c(c32)C1(C)CCCCCC(=O)O.O=S(=O)=O.
What is the InChIKey of 6-(14,15-dimethyl-13-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,13-hexaen-15-yl)hexanoic acid;6-(14,15-dimethyl-3-sulfo-13-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9(16),13-hexaen-15-yl)hexanoic acid;sulfur trioxide?
The InChIKey is RIQVUDXDSKBVRO-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H27NO5S.C23H27NO2.O3S/c1-15-23(2,12-5-3-4-11-19(25)26)21-20-16(8-6-10-18(20)30(27,28)29)14-17-9-7-13-24(15)22(17)21;1-16-23(2,13-7-3-4-12-20(25)26)21-19-11-6-5-9-17(19)15-18-10-8-14-24(16)22(18)21;1-4(2)3/h6,8,10,14H,3-5,7,9,11-13H2,1-2H3,(H-,25,26,27,28,29);5-6,9,11,15H,3-4,7-8,10,12-14H2,1-2H3;/p+2.
What are the key properties of 6-(14,15-dimethyl-13-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,13-hexaen-15-yl)hexanoic acid;6-(14,15-dimethyl-3-sulfo-13-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9(16),13-hexaen-15-yl)hexanoic acid;sulfur trioxide?
6-(14,15-dimethyl-13-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,13-hexaen-15-yl)hexanoic acid;6-(14,15-dimethyl-3-sulfo-13-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9(16),13-hexaen-15-yl)hexanoic acid;sulfur trioxide has a molecular weight of 861.09 g/mol, XLogP of 8.64, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(14,15-dimethyl-13-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,13-hexaen-15-yl)hexanoic acid;6-(14,15-dimethyl-3-sulfo-13-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9(16),13-hexaen-15-yl)hexanoic acid;sulfur trioxide is sourced from PubChem (CID 123829653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).