(2S)-2-[[9-[[(2S,5R)-5-[[2-[4-[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxyphenyl]ethylamino]methyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-4,9-dioxononyl]carbamoylamino]pentanedioic acid;bis(carbon dioxide);sulfur trioxide

C80H106N9O16S+ — CID 176532820

About (2S)-2-[[9-[[(2S,5R)-5-[[2-[4-[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxyphenyl]ethylamino]methyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-4,9-dioxononyl]carbamoylamino]pentanedioic acid;bis(carbon dioxide);sulfur trioxide

(2S)-2-[[9-[[(2S,5R)-5-[[2-[4-[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxyphenyl]ethylamino]methyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-4,9-dioxononyl]carbamoylamino]pentanedioic acid;bis(carbon dioxide);sulfur trioxide (PubChem CID 176532820) has the molecular formula C80H106N9O16S+ and a molecular weight of 1481.84 g/mol. Its IUPAC name is (2S)-2-[[9-[[(2S,5R)-5-[[2-[4-[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxyphenyl]ethylamino]methyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-4,9-dioxononyl]carbamoylamino]pentanedioic acid;bis(carbon dioxide);sulfur trioxide.

Molecular Properties

• Compound Name: (2S)-2-[[9-[[(2S,5R)-5-[[2-[4-[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxyphenyl]ethylamino]methyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-4,9-dioxononyl]carbamoylamino]pentanedioic acid;bis(carbon dioxide);sulfur trioxide
• PubChem CID: 176532820
• Molecular Formula: C80H106N9O16S+
• Molecular Weight: 1481.84 g/mol
• Exact Mass: 1480.75
• IUPAC Name: (2S)-2-[[9-[[(2S,5R)-5-[[2-[4-[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxyphenyl]ethylamino]methyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-4,9-dioxononyl]carbamoylamino]pentanedioic acid;bis(carbon dioxide);sulfur trioxide
• SMILES: CCCCC[N+]1=C(/C=C/C2=C(Oc3ccc(CCNC[C@H](CCCN=C(N)N)CC(=O)[C@H](Cc4ccccc4)NC(=O)CCCCC(=O)CCCNC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)/C(=C/C=C3/N(CCCC)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21.O=C=O.O=C=O.O=S(=O)=O
• InChI: InChI=1S/C78H105N9O9.2CO2.O3S/c1-7-9-20-51-87-67-34-18-16-32-63(67)78(5,6)70(87)44-39-59-28-21-27-58(38-43-69-77(3,4)62-31-15-17-33-66(62)86(69)50-10-8-2)73(59)96-61-40-36-55(37-41-61)46-49-81-54-57(26-22-47-82-75(79)80)53-68(89)65(52-56-24-12-11-13-25-56)84-71(90)35-19-14-29-60(88)30-23-48-83-76(95)85-64(74(93)94)42-45-72(91)92;2*2-1-3;1-4(2)3/h11-13,15-18,24-25,31-34,36-41,43-44,57,64-65,81H,7-10,14,19-23,26-30,35,42,45-54H2,1-6H3,(H8-,79,80,82,83,84,85,90,91,92,93,94,95);;;/p+1/t57-,64+,65+;;;/m1.../s1
• InChIKey: XIHKVBZEGBQDKH-OBTMQVECSA-O
• XLogP: 10.58
• TPSA: 390.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 41
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1481.84
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[9-[[(2S,5R)-5-[[2-[4-[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxyphenyl]ethylamino]methyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-4,9-dioxononyl]carbamoylamino]pentanedioic acid;bis(carbon dioxide);sulfur trioxide?

The IUPAC name of (2S)-2-[[9-[[(2S,5R)-5-[[2-[4-[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxyphenyl]ethylamino]methyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-4,9-dioxononyl]carbamoylamino]pentanedioic acid;bis(carbon dioxide);sulfur trioxide (CID 176532820) is (2S)-2-[[9-[[(2S,5R)-5-[[2-[4-[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxyphenyl]ethylamino]methyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-4,9-dioxononyl]carbamoylamino]pentanedioic acid;bis(carbon dioxide);sulfur trioxide.

What is the SMILES notation for (2S)-2-[[9-[[(2S,5R)-5-[[2-[4-[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxyphenyl]ethylamino]methyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-4,9-dioxononyl]carbamoylamino]pentanedioic acid;bis(carbon dioxide);sulfur trioxide?

The canonical SMILES for (2S)-2-[[9-[[(2S,5R)-5-[[2-[4-[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxyphenyl]ethylamino]methyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-4,9-dioxononyl]carbamoylamino]pentanedioic acid;bis(carbon dioxide);sulfur trioxide is CCCCC[N+]1=C(/C=C/C2=C(Oc3ccc(CCNC[C@H](CCCN=C(N)N)CC(=O)[C@H](Cc4ccccc4)NC(=O)CCCCC(=O)CCCNC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)/C(=C/C=C3/N(CCCC)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21.O=C=O.O=C=O.O=S(=O)=O.

What is the InChIKey of (2S)-2-[[9-[[(2S,5R)-5-[[2-[4-[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxyphenyl]ethylamino]methyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-4,9-dioxononyl]carbamoylamino]pentanedioic acid;bis(carbon dioxide);sulfur trioxide?

The InChIKey is XIHKVBZEGBQDKH-OBTMQVECSA-O. The full InChI is InChI=1S/C78H105N9O9.2CO2.O3S/c1-7-9-20-51-87-67-34-18-16-32-63(67)78(5,6)70(87)44-39-59-28-21-27-58(38-43-69-77(3,4)62-31-15-17-33-66(62)86(69)50-10-8-2)73(59)96-61-40-36-55(37-41-61)46-49-81-54-57(26-22-47-82-75(79)80)53-68(89)65(52-56-24-12-11-13-25-56)84-71(90)35-19-14-29-60(88)30-23-48-83-76(95)85-64(74(93)94)42-45-72(91)92;2*2-1-3;1-4(2)3/h11-13,15-18,24-25,31-34,36-41,43-44,57,64-65,81H,7-10,14,19-23,26-30,35,42,45-54H2,1-6H3,(H8-,79,80,82,83,84,85,90,91,92,93,94,95);;;/p+1/t57-,64+,65+;;;/m1.../s1.

What are the key properties of (2S)-2-[[9-[[(2S,5R)-5-[[2-[4-[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxyphenyl]ethylamino]methyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-4,9-dioxononyl]carbamoylamino]pentanedioic acid;bis(carbon dioxide);sulfur trioxide?

(2S)-2-[[9-[[(2S,5R)-5-[[2-[4-[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxyphenyl]ethylamino]methyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-4,9-dioxononyl]carbamoylamino]pentanedioic acid;bis(carbon dioxide);sulfur trioxide has a molecular weight of 1481.84 g/mol, XLogP of 10.58, 41 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[9-[[(2S,5R)-5-[[2-[4-[(6E)-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxyphenyl]ethylamino]methyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-4,9-dioxononyl]carbamoylamino]pentanedioic acid;bis(carbon dioxide);sulfur trioxide is sourced from PubChem (CID 176532820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).