[4-[(2E,7Z)-8-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2,7-bis(3-methylidene-1,3-benzothiazol-3-ium-2-ylidene)octylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

C40H42N4S2+4 — CID 59972282

IUPAC[4-[(2E,7Z)-8-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2,7-bis(3-methylidene-1,3-benzothiazol-3-ium-2-ylidene)octylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESC=[n+]1/c(=C(/C=C2C=CC(=[N+](C)C)C=C2)CCCC/C(C=C2C=CC(=[N+](C)C)C=C2)=c2\sc3ccccc3[n+]2=C)sc2ccccc21
InChIInChI=1S/C40H42N4S2/c1-41(2)33-23-19-29(20-24-33)27-31(39-43(5)35-15-9-11-17-37(35)45-39)13-7-8-14-32(28-30-21-25-34(26-22-30)42(3)4)40-44(6)36-16-10-12-18-38(36)46-40/h9-12,15-28H,5-8,13-14H2,1-4H3/q+4/b39-31-,40-32+
InChIKeyUONWYWJCMMTBKT-PIXQJZRNSA-N
MW642.94 g/mol
LogP6.06
Rot. Bonds7

About [4-[(2E,7Z)-8-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2,7-bis(3-methylidene-1,3-benzothiazol-3-ium-2-ylidene)octylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

[4-[(2E,7Z)-8-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2,7-bis(3-methylidene-1,3-benzothiazol-3-ium-2-ylidene)octylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (PubChem CID 59972282) has the molecular formula C40H42N4S2+4 and a molecular weight of 642.94 g/mol. Its IUPAC name is [4-[(2E,7Z)-8-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2,7-bis(3-methylidene-1,3-benzothiazol-3-ium-2-ylidene)octylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[4-[(2E,7Z)-8-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2,7-bis(3-methylidene-1,3-benzothiazol-3-ium-2-ylidene)octylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
PubChem CID59972282
Molecular FormulaC40H42N4S2+4
Molecular Weight642.94 g/mol
Exact Mass642.28
IUPAC Name[4-[(2E,7Z)-8-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2,7-bis(3-methylidene-1,3-benzothiazol-3-ium-2-ylidene)octylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESC=[n+]1/c(=C(/C=C2C=CC(=[N+](C)C)C=C2)CCCC/C(C=C2C=CC(=[N+](C)C)C=C2)=c2\sc3ccccc3[n+]2=C)sc2ccccc21
InChIInChI=1S/C40H42N4S2/c1-41(2)33-23-19-29(20-24-33)27-31(39-43(5)35-15-9-11-17-37(35)45-39)13-7-8-14-32(28-30-21-25-34(26-22-30)42(3)4)40-44(6)36-16-10-12-18-38(36)46-40/h9-12,15-28H,5-8,13-14H2,1-4H3/q+4/b39-31-,40-32+
InChIKeyUONWYWJCMMTBKT-PIXQJZRNSA-N
XLogP6.06
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.94
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2E,7Z)-8-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2,7-bis(3-methylidene-1,3-benzothiazol-3-ium-2-ylidene)octylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The IUPAC name of [4-[(2E,7Z)-8-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2,7-bis(3-methylidene-1,3-benzothiazol-3-ium-2-ylidene)octylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (CID 59972282) is [4-[(2E,7Z)-8-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2,7-bis(3-methylidene-1,3-benzothiazol-3-ium-2-ylidene)octylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.
What is the SMILES notation for [4-[(2E,7Z)-8-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2,7-bis(3-methylidene-1,3-benzothiazol-3-ium-2-ylidene)octylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The canonical SMILES for [4-[(2E,7Z)-8-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2,7-bis(3-methylidene-1,3-benzothiazol-3-ium-2-ylidene)octylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is C=[n+]1/c(=C(/C=C2C=CC(=[N+](C)C)C=C2)CCCC/C(C=C2C=CC(=[N+](C)C)C=C2)=c2\sc3ccccc3[n+]2=C)sc2ccccc21.
What is the InChIKey of [4-[(2E,7Z)-8-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2,7-bis(3-methylidene-1,3-benzothiazol-3-ium-2-ylidene)octylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The InChIKey is UONWYWJCMMTBKT-PIXQJZRNSA-N. The full InChI is InChI=1S/C40H42N4S2/c1-41(2)33-23-19-29(20-24-33)27-31(39-43(5)35-15-9-11-17-37(35)45-39)13-7-8-14-32(28-30-21-25-34(26-22-30)42(3)4)40-44(6)36-16-10-12-18-38(36)46-40/h9-12,15-28H,5-8,13-14H2,1-4H3/q+4/b39-31-,40-32+.
What are the key properties of [4-[(2E,7Z)-8-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2,7-bis(3-methylidene-1,3-benzothiazol-3-ium-2-ylidene)octylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
[4-[(2E,7Z)-8-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2,7-bis(3-methylidene-1,3-benzothiazol-3-ium-2-ylidene)octylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium has a molecular weight of 642.94 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2E,7Z)-8-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2,7-bis(3-methylidene-1,3-benzothiazol-3-ium-2-ylidene)octylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is sourced from PubChem (CID 59972282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).