3-[2-[3-[3,3-dimethyl-1-[3-oxo-3-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]propyl]-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propanoic acid

C38H40N7O9S2+ — CID 155487615

About 3-[2-[3-[3,3-dimethyl-1-[3-oxo-3-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]propyl]-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propanoic acid

3-[2-[3-[3,3-dimethyl-1-[3-oxo-3-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]propyl]-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propanoic acid (PubChem CID 155487615) has the molecular formula C38H40N7O9S2+ and a molecular weight of 802.91 g/mol. Its IUPAC name is 3-[2-[3-[3,3-dimethyl-1-[3-oxo-3-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]propyl]-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[3,3-dimethyl-1-[3-oxo-3-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]propyl]-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propanoic acid
• PubChem CID: 155487615
• Molecular Formula: C38H40N7O9S2+
• Molecular Weight: 802.91 g/mol
• Exact Mass: 802.23
• IUPAC Name: 3-[2-[3-[3,3-dimethyl-1-[3-oxo-3-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]propyl]-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propanoic acid
• SMILES: CC1(C)C(=CC=CC2=[N+](CCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)N(CCC(=O)NCc2ccc(-c3nncnn3)cc2)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C38H39N7O9S2/c1-37(2)28-20-26(55(49,50)51)12-14-30(28)44(18-16-34(46)39-22-24-8-10-25(11-9-24)36-42-40-23-41-43-36)32(37)6-5-7-33-38(3,4)29-21-27(56(52,53)54)13-15-31(29)45(33)19-17-35(47)48/h5-15,20-21,23H,16-19,22H2,1-4H3,(H3-,39,46,47,48,49,50,51,52,53,54)/p+1
• InChIKey: FFFNHRVQSMWEFO-UHFFFAOYSA-O
• XLogP: 4.22
• TPSA: 232.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.91
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[3,3-dimethyl-1-[3-oxo-3-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]propyl]-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propanoic acid?

The IUPAC name of 3-[2-[3-[3,3-dimethyl-1-[3-oxo-3-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]propyl]-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propanoic acid (CID 155487615) is 3-[2-[3-[3,3-dimethyl-1-[3-oxo-3-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]propyl]-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propanoic acid.

What is the SMILES notation for 3-[2-[3-[3,3-dimethyl-1-[3-oxo-3-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]propyl]-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propanoic acid?

The canonical SMILES for 3-[2-[3-[3,3-dimethyl-1-[3-oxo-3-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]propyl]-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propanoic acid is CC1(C)C(=CC=CC2=[N+](CCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)N(CCC(=O)NCc2ccc(-c3nncnn3)cc2)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 3-[2-[3-[3,3-dimethyl-1-[3-oxo-3-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]propyl]-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propanoic acid?

The InChIKey is FFFNHRVQSMWEFO-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H39N7O9S2/c1-37(2)28-20-26(55(49,50)51)12-14-30(28)44(18-16-34(46)39-22-24-8-10-25(11-9-24)36-42-40-23-41-43-36)32(37)6-5-7-33-38(3,4)29-21-27(56(52,53)54)13-15-31(29)45(33)19-17-35(47)48/h5-15,20-21,23H,16-19,22H2,1-4H3,(H3-,39,46,47,48,49,50,51,52,53,54)/p+1.

What are the key properties of 3-[2-[3-[3,3-dimethyl-1-[3-oxo-3-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]propyl]-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propanoic acid?

3-[2-[3-[3,3-dimethyl-1-[3-oxo-3-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]propyl]-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propanoic acid has a molecular weight of 802.91 g/mol, XLogP of 4.22, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[3,3-dimethyl-1-[3-oxo-3-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]propyl]-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 155487615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).