[2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methyl 4-[4-[(2E,6E)-2-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]-4-oxobutanoate iodide

C75H83IN10O3 — CID 171843369

IUPAC[2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methyl 4-[4-[(2E,6E)-2-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]-4-oxobutanoate iodide
SMILESCCCCN1/C(=C\C=C2/CCC/C(=C\C=C3\N(CCCC)c4ccccc4C3(C)C)C2=[N+]2CCN(C(=O)CCC(=O)OCC3(C)Nc4cccc5c(/N=N/c6ccc(/N=N/c7ccccc7)c7ccccc67)ccc(c45)N3)CC2)C(C)(C)c2ccccc21.[I-]
InChIInChI=1S/C75H83N10O3.HI/c1-8-10-45-84-65-33-19-17-30-58(65)73(3,4)67(84)41-35-52-23-21-24-53(36-42-68-74(5,6)59-31-18-20-34-66(59)85(68)46-11-9-2)72(52)83-49-47-82(48-50-83)69(86)43-44-70(87)88-51-75(7)76-63-32-22-29-57-62(39-40-64(77-75)71(57)63)81-80-61-38-37-60(55-27-15-16-28-56(55)61)79-78-54-25-13-12-14-26-54;/h12-20,22,25-42,76-77H,8-11,21,23-24,43-51H2,1-7H3;1H/q+1;/p-1/b79-78+,81-80+;
InChIKeyIOOVTDOWKNEYJA-JFNVMHRGSA-M
MW1299.46 g/mol
LogP15.00
Rot. Bonds17

About [2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methyl 4-[4-[(2E,6E)-2-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]-4-oxobutanoate iodide

[2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methyl 4-[4-[(2E,6E)-2-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]-4-oxobutanoate iodide (PubChem CID 171843369) has the molecular formula C75H83IN10O3 and a molecular weight of 1299.46 g/mol. Its IUPAC name is [2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methyl 4-[4-[(2E,6E)-2-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]-4-oxobutanoate iodide.

Molecular Properties

Compound Name[2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methyl 4-[4-[(2E,6E)-2-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]-4-oxobutanoate iodide
PubChem CID171843369
Molecular FormulaC75H83IN10O3
Molecular Weight1299.46 g/mol
Exact Mass1298.57
IUPAC Name[2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methyl 4-[4-[(2E,6E)-2-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]-4-oxobutanoate iodide
SMILESCCCCN1/C(=C\C=C2/CCC/C(=C\C=C3\N(CCCC)c4ccccc4C3(C)C)C2=[N+]2CCN(C(=O)CCC(=O)OCC3(C)Nc4cccc5c(/N=N/c6ccc(/N=N/c7ccccc7)c7ccccc67)ccc(c45)N3)CC2)C(C)(C)c2ccccc21.[I-]
InChIInChI=1S/C75H83N10O3.HI/c1-8-10-45-84-65-33-19-17-30-58(65)73(3,4)67(84)41-35-52-23-21-24-53(36-42-68-74(5,6)59-31-18-20-34-66(59)85(68)46-11-9-2)72(52)83-49-47-82(48-50-83)69(86)43-44-70(87)88-51-75(7)76-63-32-22-29-57-62(39-40-64(77-75)71(57)63)81-80-61-38-37-60(55-27-15-16-28-56(55)61)79-78-54-25-13-12-14-26-54;/h12-20,22,25-42,76-77H,8-11,21,23-24,43-51H2,1-7H3;1H/q+1;/p-1/b79-78+,81-80+;
InChIKeyIOOVTDOWKNEYJA-JFNVMHRGSA-M
XLogP15.00
TPSA129.60 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001299.46
LogP ≤ 515.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2E)-1-dodecyl-2-[(2E)-2-[3-[2-(1-dodecyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-(4-ethylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-3,3-dimethylindole;(2E)-1-dodecyl-2-[(2E)-2-[3-[2-(1-dodecyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-piperidin-1-ium-1-ylidenecyclopentylidene]ethylidene]-3,3-dimethylindole
CID 158584564
ethyl 2-[4-[[4-[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]methyl]-2,6-diiodophenoxy]acetate iodide
CID 161453015
3-[2-[2-[3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate
CID 58649431
ethyl 2-[4-[[4-[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]methyl]-2,6-difluorophenoxy]acetate
CID 159646250
butyl 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[1-(3-butoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[4-[(4-nitrophenyl)diazenyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate
CID 177401337
sodium 3-[(2E)-2-[(2E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-piperazin-1-ium-1-ylidenecyclohexylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate
CID 77282677
[(2E,5E)-2,5-bis[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 59429078
1-[(2E,6E)-2-[(2Z)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-6-[(2Z)-2-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexylidene]piperidin-1-ium-4-carboxylic acid
CID 58567020
6-[2-[2-[3-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]-N-methylhexanamide
CID 160932542
[(2E)-2-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexylidene]-(2-hydroxyethyl)-methylazanium
CID 158701698
4-[2-[2-[2-chloro-3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid
CID 76584105
1-[2-[[(6E)-2-[2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]acetyl]piperidine-4-carboxylic acid
CID 91549195

Frequently Asked Questions

What is the IUPAC name of [2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methyl 4-[4-[(2E,6E)-2-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]-4-oxobutanoate iodide?
The IUPAC name of [2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methyl 4-[4-[(2E,6E)-2-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]-4-oxobutanoate iodide (CID 171843369) is [2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methyl 4-[4-[(2E,6E)-2-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]-4-oxobutanoate iodide.
What is the SMILES notation for [2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methyl 4-[4-[(2E,6E)-2-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]-4-oxobutanoate iodide?
The canonical SMILES for [2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methyl 4-[4-[(2E,6E)-2-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]-4-oxobutanoate iodide is CCCCN1/C(=C\C=C2/CCC/C(=C\C=C3\N(CCCC)c4ccccc4C3(C)C)C2=[N+]2CCN(C(=O)CCC(=O)OCC3(C)Nc4cccc5c(/N=N/c6ccc(/N=N/c7ccccc7)c7ccccc67)ccc(c45)N3)CC2)C(C)(C)c2ccccc21.[I-].
What is the InChIKey of [2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methyl 4-[4-[(2E,6E)-2-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]-4-oxobutanoate iodide?
The InChIKey is IOOVTDOWKNEYJA-JFNVMHRGSA-M. The full InChI is InChI=1S/C75H83N10O3.HI/c1-8-10-45-84-65-33-19-17-30-58(65)73(3,4)67(84)41-35-52-23-21-24-53(36-42-68-74(5,6)59-31-18-20-34-66(59)85(68)46-11-9-2)72(52)83-49-47-82(48-50-83)69(86)43-44-70(87)88-51-75(7)76-63-32-22-29-57-62(39-40-64(77-75)71(57)63)81-80-61-38-37-60(55-27-15-16-28-56(55)61)79-78-54-25-13-12-14-26-54;/h12-20,22,25-42,76-77H,8-11,21,23-24,43-51H2,1-7H3;1H/q+1;/p-1/b79-78+,81-80+;.
What are the key properties of [2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methyl 4-[4-[(2E,6E)-2-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]-4-oxobutanoate iodide?
[2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methyl 4-[4-[(2E,6E)-2-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]-4-oxobutanoate iodide has a molecular weight of 1299.46 g/mol, XLogP of 15.00, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methyl 4-[4-[(2E,6E)-2-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]-4-oxobutanoate iodide is sourced from PubChem (CID 171843369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).