methyl-[(1Z,3Z)-3-[(E)-2-[4-[4-(2-sulfanylethyl)piperazin-1-yl]phenyl]ethenyl]penta-1,3-dienyl]azanium

C20H30N3S+ — CID 143546375

About methyl-[(1Z,3Z)-3-[(E)-2-[4-[4-(2-sulfanylethyl)piperazin-1-yl]phenyl]ethenyl]penta-1,3-dienyl]azanium

methyl-[(1Z,3Z)-3-[(E)-2-[4-[4-(2-sulfanylethyl)piperazin-1-yl]phenyl]ethenyl]penta-1,3-dienyl]azanium (PubChem CID 143546375) has the molecular formula C20H30N3S+ and a molecular weight of 344.55 g/mol. Its IUPAC name is methyl-[(1Z,3Z)-3-[(E)-2-[4-[4-(2-sulfanylethyl)piperazin-1-yl]phenyl]ethenyl]penta-1,3-dienyl]azanium.

Molecular Properties

• Compound Name: methyl-[(1Z,3Z)-3-[(E)-2-[4-[4-(2-sulfanylethyl)piperazin-1-yl]phenyl]ethenyl]penta-1,3-dienyl]azanium
• PubChem CID: 143546375
• Molecular Formula: C20H30N3S+
• Molecular Weight: 344.55 g/mol
• Exact Mass: 344.22
• IUPAC Name: methyl-[(1Z,3Z)-3-[(E)-2-[4-[4-(2-sulfanylethyl)piperazin-1-yl]phenyl]ethenyl]penta-1,3-dienyl]azanium
• SMILES: C/C=C(\C=C/[NH2+]C)/C=C/c1ccc(N2CCN(CCS)CC2)cc1
• InChI: InChI=1S/C20H29N3S/c1-3-18(10-11-21-2)4-5-19-6-8-20(9-7-19)23-14-12-22(13-15-23)16-17-24/h3-11,21,24H,12-17H2,1-2H3/p+1/b5-4+,11-10-,18-3-
• InChIKey: TYRBFJOKERDBNC-VXYOUHLYSA-O
• XLogP: 2.40
• TPSA: 23.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	344.55
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl-[(1Z,3Z)-3-[(E)-2-[4-[4-(2-sulfanylethyl)piperazin-1-yl]phenyl]ethenyl]penta-1,3-dienyl]azanium?

The IUPAC name of methyl-[(1Z,3Z)-3-[(E)-2-[4-[4-(2-sulfanylethyl)piperazin-1-yl]phenyl]ethenyl]penta-1,3-dienyl]azanium (CID 143546375) is methyl-[(1Z,3Z)-3-[(E)-2-[4-[4-(2-sulfanylethyl)piperazin-1-yl]phenyl]ethenyl]penta-1,3-dienyl]azanium.

What is the SMILES notation for methyl-[(1Z,3Z)-3-[(E)-2-[4-[4-(2-sulfanylethyl)piperazin-1-yl]phenyl]ethenyl]penta-1,3-dienyl]azanium?

The canonical SMILES for methyl-[(1Z,3Z)-3-[(E)-2-[4-[4-(2-sulfanylethyl)piperazin-1-yl]phenyl]ethenyl]penta-1,3-dienyl]azanium is C/C=C(\C=C/[NH2+]C)/C=C/c1ccc(N2CCN(CCS)CC2)cc1.

What is the InChIKey of methyl-[(1Z,3Z)-3-[(E)-2-[4-[4-(2-sulfanylethyl)piperazin-1-yl]phenyl]ethenyl]penta-1,3-dienyl]azanium?

The InChIKey is TYRBFJOKERDBNC-VXYOUHLYSA-O. The full InChI is InChI=1S/C20H29N3S/c1-3-18(10-11-21-2)4-5-19-6-8-20(9-7-19)23-14-12-22(13-15-23)16-17-24/h3-11,21,24H,12-17H2,1-2H3/p+1/b5-4+,11-10-,18-3-.

What are the key properties of methyl-[(1Z,3Z)-3-[(E)-2-[4-[4-(2-sulfanylethyl)piperazin-1-yl]phenyl]ethenyl]penta-1,3-dienyl]azanium?

methyl-[(1Z,3Z)-3-[(E)-2-[4-[4-(2-sulfanylethyl)piperazin-1-yl]phenyl]ethenyl]penta-1,3-dienyl]azanium has a molecular weight of 344.55 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[(1Z,3Z)-3-[(E)-2-[4-[4-(2-sulfanylethyl)piperazin-1-yl]phenyl]ethenyl]penta-1,3-dienyl]azanium is sourced from PubChem (CID 143546375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).