13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-[8-[[(E)-4-[[(2S)-1,5-dicyclohexyloxy-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]octylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate

C69H90Cl3N6O17S3- — CID 118988599

About 13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-[8-[[(E)-4-[[(2S)-1,5-dicyclohexyloxy-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]octylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate

13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-[8-[[(E)-4-[[(2S)-1,5-dicyclohexyloxy-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]octylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate (PubChem CID 118988599) has the molecular formula C69H90Cl3N6O17S3- and a molecular weight of 1478.06 g/mol. Its IUPAC name is 13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-[8-[[(E)-4-[[(2S)-1,5-dicyclohexyloxy-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]octylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate.

Molecular Properties

• Compound Name: 13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-[8-[[(E)-4-[[(2S)-1,5-dicyclohexyloxy-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]octylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate
• PubChem CID: 118988599
• Molecular Formula: C69H90Cl3N6O17S3-
• Molecular Weight: 1478.06 g/mol
• Exact Mass: 1475.46
• IUPAC Name: 13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-[8-[[(E)-4-[[(2S)-1,5-dicyclohexyloxy-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]octylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate
• SMILES: CC1CC(C)(C)Nc2c1cc1c(c2S(=O)(=O)[O-])Oc2c(S(=O)(=O)[O-])c3c(cc2=C1c1c(Cl)c(SCC(=O)NCCCCCC(=O)NCCCCCCCCNC(=O)/C=C/C(=O)N[C@@H](CCC(=O)OC2CCCCC2)C(=O)OC2CCCCC2)c(Cl)c(Cl)c1C(=O)O)C(C)CC(C)(C)[NH+]=3
• InChI: InChI=1S/C69H91Cl3N6O17S3/c1-39-36-68(3,4)77-59-43(39)34-45-53(46-35-44-40(2)37-69(5,6)78-60(44)65(98(90,91)92)62(46)95-61(45)64(59)97(87,88)89)54-55(66(84)85)56(70)58(72)63(57(54)71)96-38-51(82)75-33-21-13-18-26-48(79)73-31-19-9-7-8-10-20-32-74-49(80)28-29-50(81)76-47(67(86)94-42-24-16-12-17-25-42)27-30-52(83)93-41-22-14-11-15-23-41/h28-29,34-35,39-42,47,77H,7-27,30-33,36-38H2,1-6H3,(H,73,79)(H,74,80)(H,75,82)(H,76,81)(H,84,85)(H,87,88,89)(H,90,91,92)/p-1/b29-28+/t39?,40?,47-/m0/s1
• InChIKey: MXJGBJFGDZRWBG-NEVRAKHKSA-M
• XLogP: 9.10
• TPSA: 355.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 31
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1478.06
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-[8-[[(E)-4-[[(2S)-1,5-dicyclohexyloxy-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]octylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate?

The IUPAC name of 13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-[8-[[(E)-4-[[(2S)-1,5-dicyclohexyloxy-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]octylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate (CID 118988599) is 13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-[8-[[(E)-4-[[(2S)-1,5-dicyclohexyloxy-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]octylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate.

What is the SMILES notation for 13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-[8-[[(E)-4-[[(2S)-1,5-dicyclohexyloxy-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]octylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate?

The canonical SMILES for 13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-[8-[[(E)-4-[[(2S)-1,5-dicyclohexyloxy-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]octylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate is CC1CC(C)(C)Nc2c1cc1c(c2S(=O)(=O)[O-])Oc2c(S(=O)(=O)[O-])c3c(cc2=C1c1c(Cl)c(SCC(=O)NCCCCCC(=O)NCCCCCCCCNC(=O)/C=C/C(=O)N[C@@H](CCC(=O)OC2CCCCC2)C(=O)OC2CCCCC2)c(Cl)c(Cl)c1C(=O)O)C(C)CC(C)(C)[NH+]=3.

What is the InChIKey of 13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-[8-[[(E)-4-[[(2S)-1,5-dicyclohexyloxy-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]octylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate?

The InChIKey is MXJGBJFGDZRWBG-NEVRAKHKSA-M. The full InChI is InChI=1S/C69H91Cl3N6O17S3/c1-39-36-68(3,4)77-59-43(39)34-45-53(46-35-44-40(2)37-69(5,6)78-60(44)65(98(90,91)92)62(46)95-61(45)64(59)97(87,88)89)54-55(66(84)85)56(70)58(72)63(57(54)71)96-38-51(82)75-33-21-13-18-26-48(79)73-31-19-9-7-8-10-20-32-74-49(80)28-29-50(81)76-47(67(86)94-42-24-16-12-17-25-42)27-30-52(83)93-41-22-14-11-15-23-41/h28-29,34-35,39-42,47,77H,7-27,30-33,36-38H2,1-6H3,(H,73,79)(H,74,80)(H,75,82)(H,76,81)(H,84,85)(H,87,88,89)(H,90,91,92)/p-1/b29-28+/t39?,40?,47-/m0/s1.

What are the key properties of 13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-[8-[[(E)-4-[[(2S)-1,5-dicyclohexyloxy-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]octylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate?

13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-[8-[[(E)-4-[[(2S)-1,5-dicyclohexyloxy-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]octylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate has a molecular weight of 1478.06 g/mol, XLogP of 9.10, 31 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-[8-[[(E)-4-[[(2S)-1,5-dicyclohexyloxy-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]octylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate is sourced from PubChem (CID 118988599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).