thiocyanic acid;N-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-[2-[2-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]phenoxy]ethoxy]aniline

C41H44N5O2S+ — CID 170854398

IUPACthiocyanic acid;N-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-[2-[2-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]phenoxy]ethoxy]aniline
SMILESCN1C(=C/C=N/c2ccccc2OCCOc2ccccc2NC=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.N#CS
InChIInChI=1S/C40H42N4O2.CHNS/c1-39(2)29-15-7-11-19-33(29)43(5)37(39)23-25-41-31-17-9-13-21-35(31)45-27-28-46-36-22-14-10-18-32(36)42-26-24-38-40(3,4)30-16-8-12-20-34(30)44(38)6;2-1-3/h7-26H,27-28H2,1-6H3;3H/p+1/b37-23?,41-25+;
InChIKeyHUVQHRPIORMQBE-RMMYBJEGSA-O
MW670.90 g/mol
LogP9.19
Rot. Bonds10

About thiocyanic acid;N-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-[2-[2-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]phenoxy]ethoxy]aniline

thiocyanic acid;N-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-[2-[2-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]phenoxy]ethoxy]aniline (PubChem CID 170854398) has the molecular formula C41H44N5O2S+ and a molecular weight of 670.90 g/mol. Its IUPAC name is thiocyanic acid;N-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-[2-[2-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]phenoxy]ethoxy]aniline.

Molecular Properties

Compound Namethiocyanic acid;N-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-[2-[2-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]phenoxy]ethoxy]aniline
PubChem CID170854398
Molecular FormulaC41H44N5O2S+
Molecular Weight670.90 g/mol
Exact Mass670.32
IUPAC Namethiocyanic acid;N-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-[2-[2-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]phenoxy]ethoxy]aniline
SMILESCN1C(=C/C=N/c2ccccc2OCCOc2ccccc2NC=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.N#CS
InChIInChI=1S/C40H42N4O2.CHNS/c1-39(2)29-15-7-11-19-33(29)43(5)37(39)23-25-41-31-17-9-13-21-35(31)45-27-28-46-36-22-14-10-18-32(36)42-26-24-38-40(3,4)30-16-8-12-20-34(30)44(38)6;2-1-3/h7-26H,27-28H2,1-6H3;3H/p+1/b37-23?,41-25+;
InChIKeyHUVQHRPIORMQBE-RMMYBJEGSA-O
XLogP9.19
TPSA72.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.90
LogP ≤ 59.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of thiocyanic acid;N-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-[2-[2-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]phenoxy]ethoxy]aniline?
The IUPAC name of thiocyanic acid;N-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-[2-[2-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]phenoxy]ethoxy]aniline (CID 170854398) is thiocyanic acid;N-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-[2-[2-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]phenoxy]ethoxy]aniline.
What is the SMILES notation for thiocyanic acid;N-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-[2-[2-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]phenoxy]ethoxy]aniline?
The canonical SMILES for thiocyanic acid;N-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-[2-[2-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]phenoxy]ethoxy]aniline is CN1C(=C/C=N/c2ccccc2OCCOc2ccccc2NC=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.N#CS.
What is the InChIKey of thiocyanic acid;N-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-[2-[2-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]phenoxy]ethoxy]aniline?
The InChIKey is HUVQHRPIORMQBE-RMMYBJEGSA-O. The full InChI is InChI=1S/C40H42N4O2.CHNS/c1-39(2)29-15-7-11-19-33(29)43(5)37(39)23-25-41-31-17-9-13-21-35(31)45-27-28-46-36-22-14-10-18-32(36)42-26-24-38-40(3,4)30-16-8-12-20-34(30)44(38)6;2-1-3/h7-26H,27-28H2,1-6H3;3H/p+1/b37-23?,41-25+;.
What are the key properties of thiocyanic acid;N-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-[2-[2-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]phenoxy]ethoxy]aniline?
thiocyanic acid;N-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-[2-[2-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]phenoxy]ethoxy]aniline has a molecular weight of 670.90 g/mol, XLogP of 9.19, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for thiocyanic acid;N-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-[2-[2-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]phenoxy]ethoxy]aniline is sourced from PubChem (CID 170854398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).