N-methyl-4-[[4-[methyl-[4-[4-[(E)-2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]butyl]amino]-4-oxobutyl]disulfanyl]-N-[4-[3-[(E)-2-(4-methylphenyl)ethenyl]pyrrol-1-yl]butyl]butanamide

C45H59N4O2S2+ — CID 142469200

IUPACN-methyl-4-[[4-[methyl-[4-[4-[(E)-2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]butyl]amino]-4-oxobutyl]disulfanyl]-N-[4-[3-[(E)-2-(4-methylphenyl)ethenyl]pyrrol-1-yl]butyl]butanamide
SMILESCc1ccc(/C=C/c2cc[n+](CCCCN(C)C(=O)CCCSSCCCC(=O)N(C)CCCCn3ccc(/C=C/c4ccc(C)cc4)c3)cc2)cc1
InChIInChI=1S/C45H59N4O2S2/c1-38-13-17-40(18-14-38)21-22-42-25-32-48(33-26-42)30-7-5-28-46(3)44(50)11-9-35-52-53-36-10-12-45(51)47(4)29-6-8-31-49-34-27-43(37-49)24-23-41-19-15-39(2)16-20-41/h13-27,32-34,37H,5-12,28-31,35-36H2,1-4H3/q+1/b22-21+,24-23+
InChIKeySRVFZRSPVVESJA-RLPYSRNMSA-N
MW752.13 g/mol
LogP9.85
Rot. Bonds23

About N-methyl-4-[[4-[methyl-[4-[4-[(E)-2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]butyl]amino]-4-oxobutyl]disulfanyl]-N-[4-[3-[(E)-2-(4-methylphenyl)ethenyl]pyrrol-1-yl]butyl]butanamide

N-methyl-4-[[4-[methyl-[4-[4-[(E)-2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]butyl]amino]-4-oxobutyl]disulfanyl]-N-[4-[3-[(E)-2-(4-methylphenyl)ethenyl]pyrrol-1-yl]butyl]butanamide (PubChem CID 142469200) has the molecular formula C45H59N4O2S2+ and a molecular weight of 752.13 g/mol. Its IUPAC name is N-methyl-4-[[4-[methyl-[4-[4-[(E)-2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]butyl]amino]-4-oxobutyl]disulfanyl]-N-[4-[3-[(E)-2-(4-methylphenyl)ethenyl]pyrrol-1-yl]butyl]butanamide.

Molecular Properties

Compound NameN-methyl-4-[[4-[methyl-[4-[4-[(E)-2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]butyl]amino]-4-oxobutyl]disulfanyl]-N-[4-[3-[(E)-2-(4-methylphenyl)ethenyl]pyrrol-1-yl]butyl]butanamide
PubChem CID142469200
Molecular FormulaC45H59N4O2S2+
Molecular Weight752.13 g/mol
Exact Mass751.41
IUPAC NameN-methyl-4-[[4-[methyl-[4-[4-[(E)-2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]butyl]amino]-4-oxobutyl]disulfanyl]-N-[4-[3-[(E)-2-(4-methylphenyl)ethenyl]pyrrol-1-yl]butyl]butanamide
SMILESCc1ccc(/C=C/c2cc[n+](CCCCN(C)C(=O)CCCSSCCCC(=O)N(C)CCCCn3ccc(/C=C/c4ccc(C)cc4)c3)cc2)cc1
InChIInChI=1S/C45H59N4O2S2/c1-38-13-17-40(18-14-38)21-22-42-25-32-48(33-26-42)30-7-5-28-46(3)44(50)11-9-35-52-53-36-10-12-45(51)47(4)29-6-8-31-49-34-27-43(37-49)24-23-41-19-15-39(2)16-20-41/h13-27,32-34,37H,5-12,28-31,35-36H2,1-4H3/q+1/b22-21+,24-23+
InChIKeySRVFZRSPVVESJA-RLPYSRNMSA-N
XLogP9.85
TPSA49.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.13
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-methyl-4-[[4-[methyl-[4-[4-[(E)-2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]butyl]amino]-4-oxobutyl]disulfanyl]-N-[4-[3-[(E)-2-(4-methylphenyl)ethenyl]pyrrol-1-yl]butyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-Methylbenzyl)-2-(3-pyridyl)-1,3-thiazolan-4-one
CID 2737851
N-[3-[4-[(E)-2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl]-4-[[4-[3-[4-[(E)-2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]-N-methylbutanamide
CID 57694061
N-[3-[4-[2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl]-4-[[4-[3-[4-[2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]-N-methylbutanamide
CID 76595610
4-[[4-[3-[4-[(E)-2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[(E)-2-(2-fluoro-4-pyridinyl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide
CID 88591559
4-[[4-[2-[(8E)-13-fluoro-1,3-dimethyl-3-aza-1-azoniatricyclo[8.2.2.24,7]hexadeca-4,6,8,10(14),11,15-hexaen-2-yl]ethyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[(E)-2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide
CID 90464163
4-[[4-[3-[4-[(E)-2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[(E)-2-(2-fluoro-1-methyl-2H-pyridin-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide
CID 121322189
4-[[4-[3-[4-[2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[2-(2-fluoro-4-pyridinyl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide
CID 123816061
3-[(3-Fluorophenyl)methyl]-2-[4-(4-methylphenyl)-3-pyridinyl]-1,3-thiazolidin-4-one
CID 140229248
3-[(2-Fluorophenyl)methyl]-2-[4-(4-methylphenyl)-3-pyridinyl]-1,3-thiazolidin-4-one
CID 140229264
3-[(4-Fluorophenyl)methyl]-2-[4-(4-methylphenyl)-3-pyridinyl]-1,3-thiazolidin-4-one
CID 140229276
[5-fluoro-3-[2-[4-[3-[4-[[4-[3-[4-[2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]butanoyl-methylamino]propyl-methylamino]phenyl]ethenyl]penta-1,3-dienyl]-methylazanium
CID 149282720
1-(3-Ethylpyridin-1-ium-1-yl)-2-[4-[4-[2-(3-ethylpyridin-1-ium-1-yl)-2-oxoethyl]phenyl]phenyl]ethanone
CID 3048421

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[4-[methyl-[4-[4-[(E)-2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]butyl]amino]-4-oxobutyl]disulfanyl]-N-[4-[3-[(E)-2-(4-methylphenyl)ethenyl]pyrrol-1-yl]butyl]butanamide?
The IUPAC name of N-methyl-4-[[4-[methyl-[4-[4-[(E)-2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]butyl]amino]-4-oxobutyl]disulfanyl]-N-[4-[3-[(E)-2-(4-methylphenyl)ethenyl]pyrrol-1-yl]butyl]butanamide (CID 142469200) is N-methyl-4-[[4-[methyl-[4-[4-[(E)-2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]butyl]amino]-4-oxobutyl]disulfanyl]-N-[4-[3-[(E)-2-(4-methylphenyl)ethenyl]pyrrol-1-yl]butyl]butanamide.
What is the SMILES notation for N-methyl-4-[[4-[methyl-[4-[4-[(E)-2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]butyl]amino]-4-oxobutyl]disulfanyl]-N-[4-[3-[(E)-2-(4-methylphenyl)ethenyl]pyrrol-1-yl]butyl]butanamide?
The canonical SMILES for N-methyl-4-[[4-[methyl-[4-[4-[(E)-2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]butyl]amino]-4-oxobutyl]disulfanyl]-N-[4-[3-[(E)-2-(4-methylphenyl)ethenyl]pyrrol-1-yl]butyl]butanamide is Cc1ccc(/C=C/c2cc[n+](CCCCN(C)C(=O)CCCSSCCCC(=O)N(C)CCCCn3ccc(/C=C/c4ccc(C)cc4)c3)cc2)cc1.
What is the InChIKey of N-methyl-4-[[4-[methyl-[4-[4-[(E)-2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]butyl]amino]-4-oxobutyl]disulfanyl]-N-[4-[3-[(E)-2-(4-methylphenyl)ethenyl]pyrrol-1-yl]butyl]butanamide?
The InChIKey is SRVFZRSPVVESJA-RLPYSRNMSA-N. The full InChI is InChI=1S/C45H59N4O2S2/c1-38-13-17-40(18-14-38)21-22-42-25-32-48(33-26-42)30-7-5-28-46(3)44(50)11-9-35-52-53-36-10-12-45(51)47(4)29-6-8-31-49-34-27-43(37-49)24-23-41-19-15-39(2)16-20-41/h13-27,32-34,37H,5-12,28-31,35-36H2,1-4H3/q+1/b22-21+,24-23+.
What are the key properties of N-methyl-4-[[4-[methyl-[4-[4-[(E)-2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]butyl]amino]-4-oxobutyl]disulfanyl]-N-[4-[3-[(E)-2-(4-methylphenyl)ethenyl]pyrrol-1-yl]butyl]butanamide?
N-methyl-4-[[4-[methyl-[4-[4-[(E)-2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]butyl]amino]-4-oxobutyl]disulfanyl]-N-[4-[3-[(E)-2-(4-methylphenyl)ethenyl]pyrrol-1-yl]butyl]butanamide has a molecular weight of 752.13 g/mol, XLogP of 9.85, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[4-[methyl-[4-[4-[(E)-2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]butyl]amino]-4-oxobutyl]disulfanyl]-N-[4-[3-[(E)-2-(4-methylphenyl)ethenyl]pyrrol-1-yl]butyl]butanamide is sourced from PubChem (CID 142469200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).