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'}

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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).