1-[6-(3-azidopropylamino)-6-oxohexyl]-2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate

C38H52N6O13S4 — CID 164577106

About 1-[6-(3-azidopropylamino)-6-oxohexyl]-2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate

1-[6-(3-azidopropylamino)-6-oxohexyl]-2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate (PubChem CID 164577106) has the molecular formula C38H52N6O13S4 and a molecular weight of 929.13 g/mol. Its IUPAC name is 1-[6-(3-azidopropylamino)-6-oxohexyl]-2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: 1-[6-(3-azidopropylamino)-6-oxohexyl]-2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate
• PubChem CID: 164577106
• Molecular Formula: C38H52N6O13S4
• Molecular Weight: 929.13 g/mol
• Exact Mass: 928.25
• IUPAC Name: 1-[6-(3-azidopropylamino)-6-oxohexyl]-2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate
• SMILES: CC1(C)C(C=CC=C2N(CCCCCC(=O)NCCCN=[N+]=[N-])c3ccc(S(=O)(=O)[O-])cc3C2(C)CCCCS(=O)(=O)O)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C38H52N6O13S4/c1-37(2)30-26-28(60(52,53)54)15-17-32(30)43(23-11-25-59(49,50)51)34(37)12-9-13-35-38(3,19-6-8-24-58(46,47)48)31-27-29(61(55,56)57)16-18-33(31)44(35)22-7-4-5-14-36(45)40-20-10-21-41-42-39/h9,12-13,15-18,26-27H,4-8,10-11,14,19-25H2,1-3H3,(H4-,40,45,46,47,48,49,50,51,52,53,54,55,56,57)
• InChIKey: ZSULATQIMUAGAP-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 304.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.13
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-azidopropylamino)-6-oxohexyl]-2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate?

The IUPAC name of 1-[6-(3-azidopropylamino)-6-oxohexyl]-2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate (CID 164577106) is 1-[6-(3-azidopropylamino)-6-oxohexyl]-2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate.

What is the SMILES notation for 1-[6-(3-azidopropylamino)-6-oxohexyl]-2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate?

The canonical SMILES for 1-[6-(3-azidopropylamino)-6-oxohexyl]-2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate is CC1(C)C(C=CC=C2N(CCCCCC(=O)NCCCN=[N+]=[N-])c3ccc(S(=O)(=O)[O-])cc3C2(C)CCCCS(=O)(=O)O)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 1-[6-(3-azidopropylamino)-6-oxohexyl]-2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate?

The InChIKey is ZSULATQIMUAGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N6O13S4/c1-37(2)30-26-28(60(52,53)54)15-17-32(30)43(23-11-25-59(49,50)51)34(37)12-9-13-35-38(3,19-6-8-24-58(46,47)48)31-27-29(61(55,56)57)16-18-33(31)44(35)22-7-4-5-14-36(45)40-20-10-21-41-42-39/h9,12-13,15-18,26-27H,4-8,10-11,14,19-25H2,1-3H3,(H4-,40,45,46,47,48,49,50,51,52,53,54,55,56,57).

What are the key properties of 1-[6-(3-azidopropylamino)-6-oxohexyl]-2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate?

1-[6-(3-azidopropylamino)-6-oxohexyl]-2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate has a molecular weight of 929.13 g/mol, XLogP of 5.14, 23 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(3-azidopropylamino)-6-oxohexyl]-2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate is sourced from PubChem (CID 164577106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).