sodium [(E)-2-(1-ethylpyrrolidin-2-yl)ethenyl]sulfanyl-[1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)ethenyl]azanide

C22H30N3NaS — CID 154648159

About sodium [(E)-2-(1-ethylpyrrolidin-2-yl)ethenyl]sulfanyl-[1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)ethenyl]azanide

sodium [(E)-2-(1-ethylpyrrolidin-2-yl)ethenyl]sulfanyl-[1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)ethenyl]azanide (PubChem CID 154648159) has the molecular formula C22H30N3NaS and a molecular weight of 391.56 g/mol. Its IUPAC name is sodium [(E)-2-(1-ethylpyrrolidin-2-yl)ethenyl]sulfanyl-[1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)ethenyl]azanide.

Molecular Properties

• Compound Name: sodium [(E)-2-(1-ethylpyrrolidin-2-yl)ethenyl]sulfanyl-[1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)ethenyl]azanide
• PubChem CID: 154648159
• Molecular Formula: C22H30N3NaS
• Molecular Weight: 391.56 g/mol
• Exact Mass: 391.21
• IUPAC Name: sodium [(E)-2-(1-ethylpyrrolidin-2-yl)ethenyl]sulfanyl-[1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)ethenyl]azanide
• SMILES: C=C([N-]S/C=C/C1CCCN1CC)Nc1c2c(cc3c1CCC3)CCC2.[Na+]
• InChI: InChI=1S/C22H30N3S.Na/c1-3-25-13-6-9-19(25)12-14-26-24-16(2)23-22-20-10-4-7-17(20)15-18-8-5-11-21(18)22;/h12,14-15,19,23H,2-11,13H2,1H3;/q-1;+1/b14-12+
• InChIKey: SKMVGPQFGBYMJL-UNGNXWFZSA-N
• XLogP: 2.57
• TPSA: 29.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.56
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium [(E)-2-(1-ethylpyrrolidin-2-yl)ethenyl]sulfanyl-[1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)ethenyl]azanide?

The IUPAC name of sodium [(E)-2-(1-ethylpyrrolidin-2-yl)ethenyl]sulfanyl-[1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)ethenyl]azanide (CID 154648159) is sodium [(E)-2-(1-ethylpyrrolidin-2-yl)ethenyl]sulfanyl-[1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)ethenyl]azanide.

What is the SMILES notation for sodium [(E)-2-(1-ethylpyrrolidin-2-yl)ethenyl]sulfanyl-[1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)ethenyl]azanide?

The canonical SMILES for sodium [(E)-2-(1-ethylpyrrolidin-2-yl)ethenyl]sulfanyl-[1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)ethenyl]azanide is C=C([N-]S/C=C/C1CCCN1CC)Nc1c2c(cc3c1CCC3)CCC2.[Na+].

What is the InChIKey of sodium [(E)-2-(1-ethylpyrrolidin-2-yl)ethenyl]sulfanyl-[1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)ethenyl]azanide?

The InChIKey is SKMVGPQFGBYMJL-UNGNXWFZSA-N. The full InChI is InChI=1S/C22H30N3S.Na/c1-3-25-13-6-9-19(25)12-14-26-24-16(2)23-22-20-10-4-7-17(20)15-18-8-5-11-21(18)22;/h12,14-15,19,23H,2-11,13H2,1H3;/q-1;+1/b14-12+;.

What are the key properties of sodium [(E)-2-(1-ethylpyrrolidin-2-yl)ethenyl]sulfanyl-[1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)ethenyl]azanide?

sodium [(E)-2-(1-ethylpyrrolidin-2-yl)ethenyl]sulfanyl-[1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)ethenyl]azanide has a molecular weight of 391.56 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(E)-2-(1-ethylpyrrolidin-2-yl)ethenyl]sulfanyl-[1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)ethenyl]azanide is sourced from PubChem (CID 154648159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).