3-[2-[2-[2-[4-[3-(3-azidopropylamino)-3-oxopropyl]phenyl]-3-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate

C48H58N6O13S4 — CID 178184460

About 3-[2-[2-[2-[4-[3-(3-azidopropylamino)-3-oxopropyl]phenyl]-3-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate

3-[2-[2-[2-[4-[3-(3-azidopropylamino)-3-oxopropyl]phenyl]-3-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 178184460) has the molecular formula C48H58N6O13S4 and a molecular weight of 1055.29 g/mol. Its IUPAC name is 3-[2-[2-[2-[4-[3-(3-azidopropylamino)-3-oxopropyl]phenyl]-3-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[4-[3-(3-azidopropylamino)-3-oxopropyl]phenyl]-3-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate
• PubChem CID: 178184460
• Molecular Formula: C48H58N6O13S4
• Molecular Weight: 1055.29 g/mol
• Exact Mass: 1054.29
• IUPAC Name: 3-[2-[2-[2-[4-[3-(3-azidopropylamino)-3-oxopropyl]phenyl]-3-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate
• SMILES: CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)O)cc4C3(C)C)=C2c2ccc(CCC(=O)NCCCN=[N+]=[N-])cc2)N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C48H58N6O13S4/c1-47(2)39-31-37(70(62,63)64)18-20-41(39)53(27-7-29-68(56,57)58)43(47)22-16-34-9-5-10-35(46(34)36-14-11-33(12-15-36)13-24-45(55)50-25-6-26-51-52-49)17-23-44-48(3,4)40-32-38(71(65,66)67)19-21-42(40)54(44)28-8-30-69(59,60)61/h11-12,14-23,31-32H,5-10,13,24-30H2,1-4H3,(H4-,50,55,56,57,58,59,60,61,62,63,64,65,66,67)
• InChIKey: JHMGZISEKXOZAX-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 304.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.29
LogP ≤ 5	7.32
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[4-[3-(3-azidopropylamino)-3-oxopropyl]phenyl]-3-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[2-[2-[4-[3-(3-azidopropylamino)-3-oxopropyl]phenyl]-3-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate (CID 178184460) is 3-[2-[2-[2-[4-[3-(3-azidopropylamino)-3-oxopropyl]phenyl]-3-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[2-[2-[4-[3-(3-azidopropylamino)-3-oxopropyl]phenyl]-3-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[2-[2-[4-[3-(3-azidopropylamino)-3-oxopropyl]phenyl]-3-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate is CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)O)cc4C3(C)C)=C2c2ccc(CCC(=O)NCCCN=[N+]=[N-])cc2)N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 3-[2-[2-[2-[4-[3-(3-azidopropylamino)-3-oxopropyl]phenyl]-3-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate?

The InChIKey is JHMGZISEKXOZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58N6O13S4/c1-47(2)39-31-37(70(62,63)64)18-20-41(39)53(27-7-29-68(56,57)58)43(47)22-16-34-9-5-10-35(46(34)36-14-11-33(12-15-36)13-24-45(55)50-25-6-26-51-52-49)17-23-44-48(3,4)40-32-38(71(65,66)67)19-21-42(40)54(44)28-8-30-69(59,60)61/h11-12,14-23,31-32H,5-10,13,24-30H2,1-4H3,(H4-,50,55,56,57,58,59,60,61,62,63,64,65,66,67).

What are the key properties of 3-[2-[2-[2-[4-[3-(3-azidopropylamino)-3-oxopropyl]phenyl]-3-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate?

3-[2-[2-[2-[4-[3-(3-azidopropylamino)-3-oxopropyl]phenyl]-3-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 1055.29 g/mol, XLogP of 7.32, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[4-[3-(3-azidopropylamino)-3-oxopropyl]phenyl]-3-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 178184460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).