N-methyl-2-[(E)-2-methyl-3-methylidene-5-[2-methyl-1-[2-[2-[2-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-yl]ethyldisulfanyl]ethyl]indol-3-yl]pent-4-en-2-yl]aniline

C49H55N4S2+ — CID 143779322

IUPACN-methyl-2-[(E)-2-methyl-3-methylidene-5-[2-methyl-1-[2-[2-[2-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-yl]ethyldisulfanyl]ethyl]indol-3-yl]pent-4-en-2-yl]aniline
SMILESC=C(/C=C/c1c(C)n(CCSSCCn2c(C)c(/C=C/C3=[N+](C)c4ccccc4C3(C)C)c3ccccc32)c2ccccc12)C(C)(C)c1ccccc1NC
InChIInChI=1S/C49H55N4S2/c1-34(48(4,5)41-20-12-14-22-43(41)50-8)26-27-37-35(2)52(44-23-15-10-18-39(37)44)30-32-54-55-33-31-53-36(3)38(40-19-11-16-24-45(40)53)28-29-47-49(6,7)42-21-13-17-25-46(42)51(47)9/h10-29,50H,1,30-33H2,2-9H3/q+1/b27-26+
InChIKeyFEOZAYIKBKDERG-CYYJNZCTSA-N
MW764.14 g/mol
LogP12.60
Rot. Bonds14

About N-methyl-2-[(E)-2-methyl-3-methylidene-5-[2-methyl-1-[2-[2-[2-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-yl]ethyldisulfanyl]ethyl]indol-3-yl]pent-4-en-2-yl]aniline

N-methyl-2-[(E)-2-methyl-3-methylidene-5-[2-methyl-1-[2-[2-[2-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-yl]ethyldisulfanyl]ethyl]indol-3-yl]pent-4-en-2-yl]aniline (PubChem CID 143779322) has the molecular formula C49H55N4S2+ and a molecular weight of 764.14 g/mol. Its IUPAC name is N-methyl-2-[(E)-2-methyl-3-methylidene-5-[2-methyl-1-[2-[2-[2-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-yl]ethyldisulfanyl]ethyl]indol-3-yl]pent-4-en-2-yl]aniline.

Molecular Properties

Compound NameN-methyl-2-[(E)-2-methyl-3-methylidene-5-[2-methyl-1-[2-[2-[2-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-yl]ethyldisulfanyl]ethyl]indol-3-yl]pent-4-en-2-yl]aniline
PubChem CID143779322
Molecular FormulaC49H55N4S2+
Molecular Weight764.14 g/mol
Exact Mass763.39
IUPAC NameN-methyl-2-[(E)-2-methyl-3-methylidene-5-[2-methyl-1-[2-[2-[2-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-yl]ethyldisulfanyl]ethyl]indol-3-yl]pent-4-en-2-yl]aniline
SMILESC=C(/C=C/c1c(C)n(CCSSCCn2c(C)c(/C=C/C3=[N+](C)c4ccccc4C3(C)C)c3ccccc32)c2ccccc12)C(C)(C)c1ccccc1NC
InChIInChI=1S/C49H55N4S2/c1-34(48(4,5)41-20-12-14-22-43(41)50-8)26-27-37-35(2)52(44-23-15-10-18-39(37)44)30-32-54-55-33-31-53-36(3)38(40-19-11-16-24-45(40)53)28-29-47-49(6,7)42-21-13-17-25-46(42)51(47)9/h10-29,50H,1,30-33H2,2-9H3/q+1/b27-26+
InChIKeyFEOZAYIKBKDERG-CYYJNZCTSA-N
XLogP12.60
TPSA24.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.14
LogP ≤ 512.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-methyl-2-[(E)-2-methyl-3-methylidene-5-[2-methyl-1-[2-[2-[2-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-yl]ethyldisulfanyl]ethyl]indol-3-yl]pent-4-en-2-yl]aniline with MolForge

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Related Compounds

methyl-[2-[(E)-2-methyl-5-[2-methyl-1-[2-[2-[2-[[2-[2-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]indol-3-yl]pent-4-en-2-yl]phenyl]azanium
CID 143779309
2-methyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-amine
CID 123305330
bis(9-ethyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]carbazole);sulfate
CID 57354566
5-chloro-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium
CID 71066943
bis(5-methoxy-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium);sulfate
CID 74935186
1-N,5-N-bis[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]naphthalene-1,5-diamine;hydrogen sulfate
CID 42631329
methyl 2-[2-[2-(4-chlorophenyl)-1-methylindol-3-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate
CID 53424055
1,9-dimethyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole iodide
CID 175352623
1,9-dimethyl-3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole iodide
CID 175114391
ethoxy-[2-[2-methyl-3-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]indol-1-yl]ethylsulfanyl]methanol
CID 143779235
2-[2-methyl-1-(3-methylbutyl)indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate
CID 72652282
2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]phenol
CID 6012065

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(E)-2-methyl-3-methylidene-5-[2-methyl-1-[2-[2-[2-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-yl]ethyldisulfanyl]ethyl]indol-3-yl]pent-4-en-2-yl]aniline?
The IUPAC name of N-methyl-2-[(E)-2-methyl-3-methylidene-5-[2-methyl-1-[2-[2-[2-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-yl]ethyldisulfanyl]ethyl]indol-3-yl]pent-4-en-2-yl]aniline (CID 143779322) is N-methyl-2-[(E)-2-methyl-3-methylidene-5-[2-methyl-1-[2-[2-[2-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-yl]ethyldisulfanyl]ethyl]indol-3-yl]pent-4-en-2-yl]aniline.
What is the SMILES notation for N-methyl-2-[(E)-2-methyl-3-methylidene-5-[2-methyl-1-[2-[2-[2-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-yl]ethyldisulfanyl]ethyl]indol-3-yl]pent-4-en-2-yl]aniline?
The canonical SMILES for N-methyl-2-[(E)-2-methyl-3-methylidene-5-[2-methyl-1-[2-[2-[2-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-yl]ethyldisulfanyl]ethyl]indol-3-yl]pent-4-en-2-yl]aniline is C=C(/C=C/c1c(C)n(CCSSCCn2c(C)c(/C=C/C3=[N+](C)c4ccccc4C3(C)C)c3ccccc32)c2ccccc12)C(C)(C)c1ccccc1NC.
What is the InChIKey of N-methyl-2-[(E)-2-methyl-3-methylidene-5-[2-methyl-1-[2-[2-[2-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-yl]ethyldisulfanyl]ethyl]indol-3-yl]pent-4-en-2-yl]aniline?
The InChIKey is FEOZAYIKBKDERG-CYYJNZCTSA-N. The full InChI is InChI=1S/C49H55N4S2/c1-34(48(4,5)41-20-12-14-22-43(41)50-8)26-27-37-35(2)52(44-23-15-10-18-39(37)44)30-32-54-55-33-31-53-36(3)38(40-19-11-16-24-45(40)53)28-29-47-49(6,7)42-21-13-17-25-46(42)51(47)9/h10-29,50H,1,30-33H2,2-9H3/q+1/b27-26+.
What are the key properties of N-methyl-2-[(E)-2-methyl-3-methylidene-5-[2-methyl-1-[2-[2-[2-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-yl]ethyldisulfanyl]ethyl]indol-3-yl]pent-4-en-2-yl]aniline?
N-methyl-2-[(E)-2-methyl-3-methylidene-5-[2-methyl-1-[2-[2-[2-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-yl]ethyldisulfanyl]ethyl]indol-3-yl]pent-4-en-2-yl]aniline has a molecular weight of 764.14 g/mol, XLogP of 12.60, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(E)-2-methyl-3-methylidene-5-[2-methyl-1-[2-[2-[2-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-yl]ethyldisulfanyl]ethyl]indol-3-yl]pent-4-en-2-yl]aniline is sourced from PubChem (CID 143779322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).