dimethyl-[4-[[4-[methyl-[[[4-[(1-methyl-2-phenylindol-3-yl)-[4-(2-sulfoanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methyl]amino]phenyl]-thiophen-3-ylmethylidene]cyclohexa-2,5-dien-1-ylidene]azanium

C55H48N5O3S2+ — CID 91272370

IUPACdimethyl-[4-[[4-[methyl-[[[4-[(1-methyl-2-phenylindol-3-yl)-[4-(2-sulfoanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methyl]amino]phenyl]-thiophen-3-ylmethylidene]cyclohexa-2,5-dien-1-ylidene]azanium
SMILESCN(CN=C1C=CC(=C(c2ccc(Nc3ccccc3S(=O)(=O)O)cc2)c2c(-c3ccccc3)n(C)c3ccccc23)C=C1)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccsc2)cc1
InChIInChI=1S/C55H47N5O3S2/c1-58(2)46-30-22-38(23-31-46)52(43-34-35-64-36-43)39-24-32-47(33-25-39)59(3)37-56-44-26-18-40(19-27-44)53(41-20-28-45(29-21-41)57-49-15-9-11-17-51(49)65(61,62)63)54-48-14-8-10-16-50(48)60(4)55(54)42-12-6-5-7-13-42/h5-36,57H,37H2,1-4H3/p+1/b53-40-,56-44+
InChIKeyHWHURWJHAGFWPI-QIXHYJPZSA-O
MW891.15 g/mol
LogP12.00
Rot. Bonds11

About dimethyl-[4-[[4-[methyl-[[[4-[(1-methyl-2-phenylindol-3-yl)-[4-(2-sulfoanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methyl]amino]phenyl]-thiophen-3-ylmethylidene]cyclohexa-2,5-dien-1-ylidene]azanium

dimethyl-[4-[[4-[methyl-[[[4-[(1-methyl-2-phenylindol-3-yl)-[4-(2-sulfoanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methyl]amino]phenyl]-thiophen-3-ylmethylidene]cyclohexa-2,5-dien-1-ylidene]azanium (PubChem CID 91272370) has the molecular formula C55H48N5O3S2+ and a molecular weight of 891.15 g/mol. Its IUPAC name is dimethyl-[4-[[4-[methyl-[[[4-[(1-methyl-2-phenylindol-3-yl)-[4-(2-sulfoanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methyl]amino]phenyl]-thiophen-3-ylmethylidene]cyclohexa-2,5-dien-1-ylidene]azanium.

Molecular Properties

Compound Namedimethyl-[4-[[4-[methyl-[[[4-[(1-methyl-2-phenylindol-3-yl)-[4-(2-sulfoanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methyl]amino]phenyl]-thiophen-3-ylmethylidene]cyclohexa-2,5-dien-1-ylidene]azanium
PubChem CID91272370
Molecular FormulaC55H48N5O3S2+
Molecular Weight891.15 g/mol
Exact Mass890.32
IUPAC Namedimethyl-[4-[[4-[methyl-[[[4-[(1-methyl-2-phenylindol-3-yl)-[4-(2-sulfoanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methyl]amino]phenyl]-thiophen-3-ylmethylidene]cyclohexa-2,5-dien-1-ylidene]azanium
SMILESCN(CN=C1C=CC(=C(c2ccc(Nc3ccccc3S(=O)(=O)O)cc2)c2c(-c3ccccc3)n(C)c3ccccc23)C=C1)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccsc2)cc1
InChIInChI=1S/C55H47N5O3S2/c1-58(2)46-30-22-38(23-31-46)52(43-34-35-64-36-43)39-24-32-47(33-25-39)59(3)37-56-44-26-18-40(19-27-44)53(41-20-28-45(29-21-41)57-49-15-9-11-17-51(49)65(61,62)63)54-48-14-8-10-16-50(48)60(4)55(54)42-12-6-5-7-13-42/h5-36,57H,37H2,1-4H3/p+1/b53-40-,56-44+
InChIKeyHWHURWJHAGFWPI-QIXHYJPZSA-O
XLogP12.00
TPSA89.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.15
LogP ≤ 512.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze dimethyl-[4-[[4-[methyl-[[[4-[(1-methyl-2-phenylindol-3-yl)-[4-(2-sulfoanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methyl]amino]phenyl]-thiophen-3-ylmethylidene]cyclohexa-2,5-dien-1-ylidene]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[4-[[4-[methyl-[[[4-[(1-methyl-2-phenylindol-3-yl)-[4-(2-sulfoanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methyl]amino]phenyl]-thiophen-3-ylmethylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
The IUPAC name of dimethyl-[4-[[4-[methyl-[[[4-[(1-methyl-2-phenylindol-3-yl)-[4-(2-sulfoanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methyl]amino]phenyl]-thiophen-3-ylmethylidene]cyclohexa-2,5-dien-1-ylidene]azanium (CID 91272370) is dimethyl-[4-[[4-[methyl-[[[4-[(1-methyl-2-phenylindol-3-yl)-[4-(2-sulfoanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methyl]amino]phenyl]-thiophen-3-ylmethylidene]cyclohexa-2,5-dien-1-ylidene]azanium.
What is the SMILES notation for dimethyl-[4-[[4-[methyl-[[[4-[(1-methyl-2-phenylindol-3-yl)-[4-(2-sulfoanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methyl]amino]phenyl]-thiophen-3-ylmethylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
The canonical SMILES for dimethyl-[4-[[4-[methyl-[[[4-[(1-methyl-2-phenylindol-3-yl)-[4-(2-sulfoanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methyl]amino]phenyl]-thiophen-3-ylmethylidene]cyclohexa-2,5-dien-1-ylidene]azanium is CN(CN=C1C=CC(=C(c2ccc(Nc3ccccc3S(=O)(=O)O)cc2)c2c(-c3ccccc3)n(C)c3ccccc23)C=C1)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccsc2)cc1.
What is the InChIKey of dimethyl-[4-[[4-[methyl-[[[4-[(1-methyl-2-phenylindol-3-yl)-[4-(2-sulfoanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methyl]amino]phenyl]-thiophen-3-ylmethylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
The InChIKey is HWHURWJHAGFWPI-QIXHYJPZSA-O. The full InChI is InChI=1S/C55H47N5O3S2/c1-58(2)46-30-22-38(23-31-46)52(43-34-35-64-36-43)39-24-32-47(33-25-39)59(3)37-56-44-26-18-40(19-27-44)53(41-20-28-45(29-21-41)57-49-15-9-11-17-51(49)65(61,62)63)54-48-14-8-10-16-50(48)60(4)55(54)42-12-6-5-7-13-42/h5-36,57H,37H2,1-4H3/p+1/b53-40-,56-44+.
What are the key properties of dimethyl-[4-[[4-[methyl-[[[4-[(1-methyl-2-phenylindol-3-yl)-[4-(2-sulfoanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methyl]amino]phenyl]-thiophen-3-ylmethylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
dimethyl-[4-[[4-[methyl-[[[4-[(1-methyl-2-phenylindol-3-yl)-[4-(2-sulfoanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methyl]amino]phenyl]-thiophen-3-ylmethylidene]cyclohexa-2,5-dien-1-ylidene]azanium has a molecular weight of 891.15 g/mol, XLogP of 12.00, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[4-[[4-[methyl-[[[4-[(1-methyl-2-phenylindol-3-yl)-[4-(2-sulfoanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methyl]amino]phenyl]-thiophen-3-ylmethylidene]cyclohexa-2,5-dien-1-ylidene]azanium is sourced from PubChem (CID 91272370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).