1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[(E,3Z)-3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate

C50H54N4O11S3 — CID 164577357

About 1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[(E,3Z)-3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate

1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[(E,3Z)-3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate (PubChem CID 164577357) has the molecular formula C50H54N4O11S3 and a molecular weight of 983.20 g/mol. Its IUPAC name is 1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[(E,3Z)-3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate.

Molecular Properties

• Compound Name: 1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[(E,3Z)-3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
• PubChem CID: 164577357
• Molecular Formula: C50H54N4O11S3
• Molecular Weight: 983.20 g/mol
• Exact Mass: 982.30
• IUPAC Name: 1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[(E,3Z)-3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
• SMILES: CC1(C)C(/C=C/C=C2\N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCCCC(=O)NCCC(=O)N2Cc3ccccc3C#Cc3ccccc32)c2ccc(S(=O)(=O)[O-])cc21
• InChI: InChI=1S/C50H54N4O11S3/c1-49(2)40-32-38(67(60,61)62)23-25-43(40)52(45(49)18-12-19-46-50(3,4)41-33-39(68(63,64)65)24-26-44(41)53(46)30-13-31-66(57,58)59)29-11-5-6-20-47(55)51-28-27-48(56)54-34-37-16-8-7-14-35(37)21-22-36-15-9-10-17-42(36)54/h7-10,12,14-19,23-26,32-33H,5-6,11,13,20,27-31,34H2,1-4H3,(H3-,51,55,57,58,59,60,61,62,63,64,65)
• InChIKey: ALLGTQOHAQKUOH-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 221.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.20
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[(E,3Z)-3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate?

The IUPAC name of 1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[(E,3Z)-3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate (CID 164577357) is 1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[(E,3Z)-3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate.

What is the SMILES notation for 1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[(E,3Z)-3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate?

The canonical SMILES for 1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[(E,3Z)-3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate is CC1(C)C(/C=C/C=C2\N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCCCC(=O)NCCC(=O)N2Cc3ccccc3C#Cc3ccccc32)c2ccc(S(=O)(=O)[O-])cc21.

What is the InChIKey of 1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[(E,3Z)-3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate?

The InChIKey is ALLGTQOHAQKUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54N4O11S3/c1-49(2)40-32-38(67(60,61)62)23-25-43(40)52(45(49)18-12-19-46-50(3,4)41-33-39(68(63,64)65)24-26-44(41)53(46)30-13-31-66(57,58)59)29-11-5-6-20-47(55)51-28-27-48(56)54-34-37-16-8-7-14-35(37)21-22-36-15-9-10-17-42(36)54/h7-10,12,14-19,23-26,32-33H,5-6,11,13,20,27-31,34H2,1-4H3,(H3-,51,55,57,58,59,60,61,62,63,64,65).

What are the key properties of 1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[(E,3Z)-3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate?

1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[(E,3Z)-3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate has a molecular weight of 983.20 g/mol, XLogP of 6.74, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[(E,3Z)-3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate is sourced from PubChem (CID 164577357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).