5-(6-azidohexylcarbamoyl)-2-[6,7,7,19,19,20-hexamethyl-17-(oxidoperoxysulfanylmethyl)-9-(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

C41H44N6O10S2-2 — CID 58992377

IUPAC5-(6-azidohexylcarbamoyl)-2-[6,7,7,19,19,20-hexamethyl-17-(oxidoperoxysulfanylmethyl)-9-(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
SMILESCN1c2cc3c(cc2C(CSOO[O-])=CC1(C)C)C(c1ccc(C(=O)NCCCCCCN=[N+]=[N-])cc1C(=O)[O-])=c1cc2c(cc1O3)=[N+](C)C(C)(C)C=C2CS(=O)(=O)[O-]
InChIInChI=1S/C41H46N6O10S2/c1-40(2)20-25(22-58-57-56-51)28-16-31-35(18-33(28)46(40)5)55-36-19-34-29(26(23-59(52,53)54)21-41(3,4)47(34)6)17-32(36)37(31)27-12-11-24(15-30(27)39(49)50)38(48)43-13-9-7-8-10-14-44-45-42/h11-12,15-21H,7-10,13-14,22-23H2,1-6H3,(H3-,43,48,49,50,51,52,53,54)/p-2
InChIKeyZCVGVYREXWPRBV-UHFFFAOYSA-L
MW844.97 g/mol
LogP3.33
Rot. Bonds16

About 5-(6-azidohexylcarbamoyl)-2-[6,7,7,19,19,20-hexamethyl-17-(oxidoperoxysulfanylmethyl)-9-(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

5-(6-azidohexylcarbamoyl)-2-[6,7,7,19,19,20-hexamethyl-17-(oxidoperoxysulfanylmethyl)-9-(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 (PubChem CID 58992377) has the molecular formula C41H44N6O10S2-2 and a molecular weight of 844.97 g/mol. Its IUPAC name is 5-(6-azidohexylcarbamoyl)-2-[6,7,7,19,19,20-hexamethyl-17-(oxidoperoxysulfanylmethyl)-9-(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.

Molecular Properties

Compound Name5-(6-azidohexylcarbamoyl)-2-[6,7,7,19,19,20-hexamethyl-17-(oxidoperoxysulfanylmethyl)-9-(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
PubChem CID58992377
Molecular FormulaC41H44N6O10S2-2
Molecular Weight844.97 g/mol
Exact Mass844.26
IUPAC Name5-(6-azidohexylcarbamoyl)-2-[6,7,7,19,19,20-hexamethyl-17-(oxidoperoxysulfanylmethyl)-9-(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
SMILESCN1c2cc3c(cc2C(CSOO[O-])=CC1(C)C)C(c1ccc(C(=O)NCCCCCCN=[N+]=[N-])cc1C(=O)[O-])=c1cc2c(cc1O3)=[N+](C)C(C)(C)C=C2CS(=O)(=O)[O-]
InChIInChI=1S/C41H46N6O10S2/c1-40(2)20-25(22-58-57-56-51)28-16-31-35(18-33(28)46(40)5)55-36-19-34-29(26(23-59(52,53)54)21-41(3,4)47(34)6)17-32(36)37(31)27-12-11-24(15-30(27)39(49)50)38(48)43-13-9-7-8-10-14-44-45-42/h11-12,15-21H,7-10,13-14,22-23H2,1-6H3,(H3-,43,48,49,50,51,52,53,54)/p-2
InChIKeyZCVGVYREXWPRBV-UHFFFAOYSA-L
XLogP3.33
TPSA232.19 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.97
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(6-azidohexylcarbamoyl)-2-[6,7,7,19,19,20-hexamethyl-17-(oxidoperoxysulfanylmethyl)-9-(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?
The IUPAC name of 5-(6-azidohexylcarbamoyl)-2-[6,7,7,19,19,20-hexamethyl-17-(oxidoperoxysulfanylmethyl)-9-(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 (CID 58992377) is 5-(6-azidohexylcarbamoyl)-2-[6,7,7,19,19,20-hexamethyl-17-(oxidoperoxysulfanylmethyl)-9-(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.
What is the SMILES notation for 5-(6-azidohexylcarbamoyl)-2-[6,7,7,19,19,20-hexamethyl-17-(oxidoperoxysulfanylmethyl)-9-(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?
The canonical SMILES for 5-(6-azidohexylcarbamoyl)-2-[6,7,7,19,19,20-hexamethyl-17-(oxidoperoxysulfanylmethyl)-9-(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 is CN1c2cc3c(cc2C(CSOO[O-])=CC1(C)C)C(c1ccc(C(=O)NCCCCCCN=[N+]=[N-])cc1C(=O)[O-])=c1cc2c(cc1O3)=[N+](C)C(C)(C)C=C2CS(=O)(=O)[O-].
What is the InChIKey of 5-(6-azidohexylcarbamoyl)-2-[6,7,7,19,19,20-hexamethyl-17-(oxidoperoxysulfanylmethyl)-9-(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?
The InChIKey is ZCVGVYREXWPRBV-UHFFFAOYSA-L. The full InChI is InChI=1S/C41H46N6O10S2/c1-40(2)20-25(22-58-57-56-51)28-16-31-35(18-33(28)46(40)5)55-36-19-34-29(26(23-59(52,53)54)21-41(3,4)47(34)6)17-32(36)37(31)27-12-11-24(15-30(27)39(49)50)38(48)43-13-9-7-8-10-14-44-45-42/h11-12,15-21H,7-10,13-14,22-23H2,1-6H3,(H3-,43,48,49,50,51,52,53,54)/p-2.
What are the key properties of 5-(6-azidohexylcarbamoyl)-2-[6,7,7,19,19,20-hexamethyl-17-(oxidoperoxysulfanylmethyl)-9-(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?
5-(6-azidohexylcarbamoyl)-2-[6,7,7,19,19,20-hexamethyl-17-(oxidoperoxysulfanylmethyl)-9-(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 has a molecular weight of 844.97 g/mol, XLogP of 3.33, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-azidohexylcarbamoyl)-2-[6,7,7,19,19,20-hexamethyl-17-(oxidoperoxysulfanylmethyl)-9-(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 is sourced from PubChem (CID 58992377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).