4-[[4-(dimethylamino)phenyl]diazenyl]-N-[2-[[3-[[6-[[3-[2-[6-[2-[(E,3Z)-3-(3,3-dimethyl-1H-indol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy-di(propan-2-yl)silyl]oxy-3-methylbutanoyl]amino]-1-oxo-1-(prop-2-ynylamino)hexan-2-yl]amino]-3-oxopropyl]disulfanyl]ethyl]benzamide

C71H99N10O7S2Si+ — CID 86299978

About 4-[[4-(dimethylamino)phenyl]diazenyl]-N-[2-[[3-[[6-[[3-[2-[6-[2-[(E,3Z)-3-(3,3-dimethyl-1H-indol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy-di(propan-2-yl)silyl]oxy-3-methylbutanoyl]amino]-1-oxo-1-(prop-2-ynylamino)hexan-2-yl]amino]-3-oxopropyl]disulfanyl]ethyl]benzamide

4-[[4-(dimethylamino)phenyl]diazenyl]-N-[2-[[3-[[6-[[3-[2-[6-[2-[(E,3Z)-3-(3,3-dimethyl-1H-indol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy-di(propan-2-yl)silyl]oxy-3-methylbutanoyl]amino]-1-oxo-1-(prop-2-ynylamino)hexan-2-yl]amino]-3-oxopropyl]disulfanyl]ethyl]benzamide (PubChem CID 86299978) has the molecular formula C71H99N10O7S2Si+ and a molecular weight of 1296.86 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)phenyl]diazenyl]-N-[2-[[3-[[6-[[3-[2-[6-[2-[(E,3Z)-3-(3,3-dimethyl-1H-indol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy-di(propan-2-yl)silyl]oxy-3-methylbutanoyl]amino]-1-oxo-1-(prop-2-ynylamino)hexan-2-yl]amino]-3-oxopropyl]disulfanyl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[[4-(dimethylamino)phenyl]diazenyl]-N-[2-[[3-[[6-[[3-[2-[6-[2-[(E,3Z)-3-(3,3-dimethyl-1H-indol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy-di(propan-2-yl)silyl]oxy-3-methylbutanoyl]amino]-1-oxo-1-(prop-2-ynylamino)hexan-2-yl]amino]-3-oxopropyl]disulfanyl]ethyl]benzamide
• PubChem CID: 86299978
• Molecular Formula: C71H99N10O7S2Si+
• Molecular Weight: 1296.86 g/mol
• Exact Mass: 1295.69
• IUPAC Name: 4-[[4-(dimethylamino)phenyl]diazenyl]-N-[2-[[3-[[6-[[3-[2-[6-[2-[(E,3Z)-3-(3,3-dimethyl-1H-indol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy-di(propan-2-yl)silyl]oxy-3-methylbutanoyl]amino]-1-oxo-1-(prop-2-ynylamino)hexan-2-yl]amino]-3-oxopropyl]disulfanyl]ethyl]benzamide
• SMILES: C#CCNC(=O)C(CCCCNC(=O)CC(C)(C)O[Si](OCCNC(=O)CCCCC[N+]1=C(/C=C/C=C2\Nc3ccccc3C2(C)C)C(C)(C)c2ccccc21)(C(C)C)C(C)C)NC(=O)CCSSCCNC(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C71H98N10O7S2Si/c1-14-42-74-68(86)60(77-65(83)41-48-89-90-49-45-75-67(85)53-33-35-54(36-34-53)78-79-55-37-39-56(40-38-55)80(12)13)28-21-22-43-72-66(84)50-69(6,7)88-91(51(2)3,52(4)5)87-47-44-73-64(82)32-16-15-23-46-81-61-29-20-18-26-58(61)71(10,11)63(81)31-24-30-62-70(8,9)57-25-17-19-27-59(57)76-62/h1,17-20,24-27,29-31,33-40,51-52,60H,15-16,21-23,28,32,41-50H2,2-13H3,(H5,72,73,74,75,77,82,83,84,85,86)/p+1/b79-78+
• InChIKey: KNVSZWFQIUULPP-XYZQUBSBSA-O
• XLogP: 13.25
• TPSA: 206.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 37
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1296.86
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)phenyl]diazenyl]-N-[2-[[3-[[6-[[3-[2-[6-[2-[(E,3Z)-3-(3,3-dimethyl-1H-indol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy-di(propan-2-yl)silyl]oxy-3-methylbutanoyl]amino]-1-oxo-1-(prop-2-ynylamino)hexan-2-yl]amino]-3-oxopropyl]disulfanyl]ethyl]benzamide?

The IUPAC name of 4-[[4-(dimethylamino)phenyl]diazenyl]-N-[2-[[3-[[6-[[3-[2-[6-[2-[(E,3Z)-3-(3,3-dimethyl-1H-indol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy-di(propan-2-yl)silyl]oxy-3-methylbutanoyl]amino]-1-oxo-1-(prop-2-ynylamino)hexan-2-yl]amino]-3-oxopropyl]disulfanyl]ethyl]benzamide (CID 86299978) is 4-[[4-(dimethylamino)phenyl]diazenyl]-N-[2-[[3-[[6-[[3-[2-[6-[2-[(E,3Z)-3-(3,3-dimethyl-1H-indol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy-di(propan-2-yl)silyl]oxy-3-methylbutanoyl]amino]-1-oxo-1-(prop-2-ynylamino)hexan-2-yl]amino]-3-oxopropyl]disulfanyl]ethyl]benzamide.

What is the SMILES notation for 4-[[4-(dimethylamino)phenyl]diazenyl]-N-[2-[[3-[[6-[[3-[2-[6-[2-[(E,3Z)-3-(3,3-dimethyl-1H-indol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy-di(propan-2-yl)silyl]oxy-3-methylbutanoyl]amino]-1-oxo-1-(prop-2-ynylamino)hexan-2-yl]amino]-3-oxopropyl]disulfanyl]ethyl]benzamide?

The canonical SMILES for 4-[[4-(dimethylamino)phenyl]diazenyl]-N-[2-[[3-[[6-[[3-[2-[6-[2-[(E,3Z)-3-(3,3-dimethyl-1H-indol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy-di(propan-2-yl)silyl]oxy-3-methylbutanoyl]amino]-1-oxo-1-(prop-2-ynylamino)hexan-2-yl]amino]-3-oxopropyl]disulfanyl]ethyl]benzamide is C#CCNC(=O)C(CCCCNC(=O)CC(C)(C)O[Si](OCCNC(=O)CCCCC[N+]1=C(/C=C/C=C2\Nc3ccccc3C2(C)C)C(C)(C)c2ccccc21)(C(C)C)C(C)C)NC(=O)CCSSCCNC(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1.

What is the InChIKey of 4-[[4-(dimethylamino)phenyl]diazenyl]-N-[2-[[3-[[6-[[3-[2-[6-[2-[(E,3Z)-3-(3,3-dimethyl-1H-indol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy-di(propan-2-yl)silyl]oxy-3-methylbutanoyl]amino]-1-oxo-1-(prop-2-ynylamino)hexan-2-yl]amino]-3-oxopropyl]disulfanyl]ethyl]benzamide?

The InChIKey is KNVSZWFQIUULPP-XYZQUBSBSA-O. The full InChI is InChI=1S/C71H98N10O7S2Si/c1-14-42-74-68(86)60(77-65(83)41-48-89-90-49-45-75-67(85)53-33-35-54(36-34-53)78-79-55-37-39-56(40-38-55)80(12)13)28-21-22-43-72-66(84)50-69(6,7)88-91(51(2)3,52(4)5)87-47-44-73-64(82)32-16-15-23-46-81-61-29-20-18-26-58(61)71(10,11)63(81)31-24-30-62-70(8,9)57-25-17-19-27-59(57)76-62/h1,17-20,24-27,29-31,33-40,51-52,60H,15-16,21-23,28,32,41-50H2,2-13H3,(H5,72,73,74,75,77,82,83,84,85,86)/p+1/b79-78+.

What are the key properties of 4-[[4-(dimethylamino)phenyl]diazenyl]-N-[2-[[3-[[6-[[3-[2-[6-[2-[(E,3Z)-3-(3,3-dimethyl-1H-indol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy-di(propan-2-yl)silyl]oxy-3-methylbutanoyl]amino]-1-oxo-1-(prop-2-ynylamino)hexan-2-yl]amino]-3-oxopropyl]disulfanyl]ethyl]benzamide?

4-[[4-(dimethylamino)phenyl]diazenyl]-N-[2-[[3-[[6-[[3-[2-[6-[2-[(E,3Z)-3-(3,3-dimethyl-1H-indol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy-di(propan-2-yl)silyl]oxy-3-methylbutanoyl]amino]-1-oxo-1-(prop-2-ynylamino)hexan-2-yl]amino]-3-oxopropyl]disulfanyl]ethyl]benzamide has a molecular weight of 1296.86 g/mol, XLogP of 13.25, 37 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(dimethylamino)phenyl]diazenyl]-N-[2-[[3-[[6-[[3-[2-[6-[2-[(E,3Z)-3-(3,3-dimethyl-1H-indol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy-di(propan-2-yl)silyl]oxy-3-methylbutanoyl]amino]-1-oxo-1-(prop-2-ynylamino)hexan-2-yl]amino]-3-oxopropyl]disulfanyl]ethyl]benzamide is sourced from PubChem (CID 86299978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).