1-[6-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylamino]-6-oxohexyl]-3,3-dimethyl-2-[(E,3Z)-3-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]indol-1-ium-5-sulfonate

C44H62N10O13S4 — CID 169450572

About 1-[6-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylamino]-6-oxohexyl]-3,3-dimethyl-2-[(E,3Z)-3-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]indol-1-ium-5-sulfonate

1-[6-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylamino]-6-oxohexyl]-3,3-dimethyl-2-[(E,3Z)-3-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]indol-1-ium-5-sulfonate (PubChem CID 169450572) has the molecular formula C44H62N10O13S4 and a molecular weight of 1067.30 g/mol. Its IUPAC name is 1-[6-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylamino]-6-oxohexyl]-3,3-dimethyl-2-[(E,3Z)-3-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]indol-1-ium-5-sulfonate.

Molecular Properties

• Compound Name: 1-[6-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylamino]-6-oxohexyl]-3,3-dimethyl-2-[(E,3Z)-3-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]indol-1-ium-5-sulfonate
• PubChem CID: 169450572
• Molecular Formula: C44H62N10O13S4
• Molecular Weight: 1067.30 g/mol
• Exact Mass: 1066.34
• IUPAC Name: 1-[6-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylamino]-6-oxohexyl]-3,3-dimethyl-2-[(E,3Z)-3-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]indol-1-ium-5-sulfonate
• SMILES: CC1(C)C(/C=C/C=C2\N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCCS(=O)(=O)O)=[N+](CCCCCC(=O)NCCCn2cc(CNCCCN=[N+]=[N-])nn2)c2ccc(S(=O)(=O)[O-])cc21
• InChI: InChI=1S/C44H62N10O13S4/c1-43(2)36-29-34(70(62,63)64)16-18-38(36)53(25-7-4-5-15-42(55)47-22-11-24-52-32-33(49-51-52)31-46-21-10-23-48-50-45)40(43)13-9-14-41-44(3,20-6-8-27-68(56,57)58)37-30-35(71(65,66)67)17-19-39(37)54(41)26-12-28-69(59,60)61/h9,13-14,16-19,29-30,32,46H,4-8,10-12,15,20-28,31H2,1-3H3,(H4-,47,55,56,57,58,59,60,61,62,63,64,65,66,67)
• InChIKey: RRKHMXNGQGKTTJ-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 347.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 29
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1067.30
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylamino]-6-oxohexyl]-3,3-dimethyl-2-[(E,3Z)-3-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]indol-1-ium-5-sulfonate?

The IUPAC name of 1-[6-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylamino]-6-oxohexyl]-3,3-dimethyl-2-[(E,3Z)-3-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]indol-1-ium-5-sulfonate (CID 169450572) is 1-[6-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylamino]-6-oxohexyl]-3,3-dimethyl-2-[(E,3Z)-3-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]indol-1-ium-5-sulfonate.

What is the SMILES notation for 1-[6-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylamino]-6-oxohexyl]-3,3-dimethyl-2-[(E,3Z)-3-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]indol-1-ium-5-sulfonate?

The canonical SMILES for 1-[6-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylamino]-6-oxohexyl]-3,3-dimethyl-2-[(E,3Z)-3-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]indol-1-ium-5-sulfonate is CC1(C)C(/C=C/C=C2\N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCCS(=O)(=O)O)=[N+](CCCCCC(=O)NCCCn2cc(CNCCCN=[N+]=[N-])nn2)c2ccc(S(=O)(=O)[O-])cc21.

What is the InChIKey of 1-[6-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylamino]-6-oxohexyl]-3,3-dimethyl-2-[(E,3Z)-3-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]indol-1-ium-5-sulfonate?

The InChIKey is RRKHMXNGQGKTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62N10O13S4/c1-43(2)36-29-34(70(62,63)64)16-18-38(36)53(25-7-4-5-15-42(55)47-22-11-24-52-32-33(49-51-52)31-46-21-10-23-48-50-45)40(43)13-9-14-41-44(3,20-6-8-27-68(56,57)58)37-30-35(71(65,66)67)17-19-39(37)54(41)26-12-28-69(59,60)61/h9,13-14,16-19,29-30,32,46H,4-8,10-12,15,20-28,31H2,1-3H3,(H4-,47,55,56,57,58,59,60,61,62,63,64,65,66,67).

What are the key properties of 1-[6-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylamino]-6-oxohexyl]-3,3-dimethyl-2-[(E,3Z)-3-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]indol-1-ium-5-sulfonate?

1-[6-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylamino]-6-oxohexyl]-3,3-dimethyl-2-[(E,3Z)-3-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]indol-1-ium-5-sulfonate has a molecular weight of 1067.30 g/mol, XLogP of 4.92, 29 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[3-[4-[(3-azidopropylamino)methyl]triazol-1-yl]propylamino]-6-oxohexyl]-3,3-dimethyl-2-[(E,3Z)-3-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]indol-1-ium-5-sulfonate is sourced from PubChem (CID 169450572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).