2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-propoxycyclohexa-1,4-dien-1-yl]oxyethyl sulfate;(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]benzo[g]indole

C50H46N6O6S — CID 91360502

About 2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-propoxycyclohexa-1,4-dien-1-yl]oxyethyl sulfate;(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]benzo[g]indole

2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-propoxycyclohexa-1,4-dien-1-yl]oxyethyl sulfate;(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]benzo[g]indole (PubChem CID 91360502) has the molecular formula C50H46N6O6S and a molecular weight of 859.02 g/mol. Its IUPAC name is 2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-propoxycyclohexa-1,4-dien-1-yl]oxyethyl sulfate;(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]benzo[g]indole.

Molecular Properties

• Compound Name: 2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-propoxycyclohexa-1,4-dien-1-yl]oxyethyl sulfate;(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]benzo[g]indole
• PubChem CID: 91360502
• Molecular Formula: C50H46N6O6S
• Molecular Weight: 859.02 g/mol
• Exact Mass: 858.32
• IUPAC Name: 2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-propoxycyclohexa-1,4-dien-1-yl]oxyethyl sulfate;(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]benzo[g]indole
• SMILES: CN1/C(=C\C=C\C2=[N+](C)c3c(ccc4ccccc34)C2(C)C)C(C)(C)c2ccc3ccccc3c21.[C-]#[N+]/C(C#N)=c1/cc(OCCOS(=O)(=O)[O-])/c(=C(\C#N)[N+]#[C-])cc1OCCC
• InChI: InChI=1S/C33H33N2.C17H14N4O6S/c1-32(2)26-20-18-22-12-7-9-14-24(22)30(26)34(5)28(32)16-11-17-29-33(3,4)27-21-19-23-13-8-10-15-25(23)31(27)35(29)6;1-4-5-25-16-8-13(15(11-19)21-3)17(9-12(16)14(10-18)20-2)26-6-7-27-28(22,23)24/h7-21H,1-6H3;8-9H,4-7H2,1H3,(H,22,23,24)/q+1;/p-1/b;14-12-,15-13+
• InChIKey: FHVVWFRWIQKDOK-QGCRMGEUSA-M
• XLogP: 8.30
• TPSA: 147.44 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.02
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-propoxycyclohexa-1,4-dien-1-yl]oxyethyl sulfate;(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]benzo[g]indole?

The IUPAC name of 2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-propoxycyclohexa-1,4-dien-1-yl]oxyethyl sulfate;(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]benzo[g]indole (CID 91360502) is 2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-propoxycyclohexa-1,4-dien-1-yl]oxyethyl sulfate;(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]benzo[g]indole.

What is the SMILES notation for 2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-propoxycyclohexa-1,4-dien-1-yl]oxyethyl sulfate;(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]benzo[g]indole?

The canonical SMILES for 2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-propoxycyclohexa-1,4-dien-1-yl]oxyethyl sulfate;(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]benzo[g]indole is CN1/C(=C\C=C\C2=[N+](C)c3c(ccc4ccccc34)C2(C)C)C(C)(C)c2ccc3ccccc3c21.[C-]#[N+]/C(C#N)=c1/cc(OCCOS(=O)(=O)[O-])/c(=C(\C#N)[N+]#[C-])cc1OCCC.

What is the InChIKey of 2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-propoxycyclohexa-1,4-dien-1-yl]oxyethyl sulfate;(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]benzo[g]indole?

The InChIKey is FHVVWFRWIQKDOK-QGCRMGEUSA-M. The full InChI is InChI=1S/C33H33N2.C17H14N4O6S/c1-32(2)26-20-18-22-12-7-9-14-24(22)30(26)34(5)28(32)16-11-17-29-33(3,4)27-21-19-23-13-8-10-15-25(23)31(27)35(29)6;1-4-5-25-16-8-13(15(11-19)21-3)17(9-12(16)14(10-18)20-2)26-6-7-27-28(22,23)24/h7-21H,1-6H3;8-9H,4-7H2,1H3,(H,22,23,24)/q+1;/p-1/b;14-12-,15-13+.

What are the key properties of 2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-propoxycyclohexa-1,4-dien-1-yl]oxyethyl sulfate;(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]benzo[g]indole?

2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-propoxycyclohexa-1,4-dien-1-yl]oxyethyl sulfate;(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]benzo[g]indole has a molecular weight of 859.02 g/mol, XLogP of 8.30, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-propoxycyclohexa-1,4-dien-1-yl]oxyethyl sulfate;(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]benzo[g]indole is sourced from PubChem (CID 91360502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).