2-[[4-[bis[(butanoylamino)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[bis[4-(methylamino)-4-oxobutyl]amino]phenyl]methyl]benzenesulfonate

C39H52N6O7S — CID 22897658

About 2-[[4-[bis[(butanoylamino)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[bis[4-(methylamino)-4-oxobutyl]amino]phenyl]methyl]benzenesulfonate

2-[[4-[bis[(butanoylamino)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[bis[4-(methylamino)-4-oxobutyl]amino]phenyl]methyl]benzenesulfonate (PubChem CID 22897658) has the molecular formula C39H52N6O7S and a molecular weight of 748.95 g/mol. Its IUPAC name is 2-[[4-[bis[(butanoylamino)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[bis[4-(methylamino)-4-oxobutyl]amino]phenyl]methyl]benzenesulfonate.

Molecular Properties

• Compound Name: 2-[[4-[bis[(butanoylamino)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[bis[4-(methylamino)-4-oxobutyl]amino]phenyl]methyl]benzenesulfonate
• PubChem CID: 22897658
• Molecular Formula: C39H52N6O7S
• Molecular Weight: 748.95 g/mol
• Exact Mass: 748.36
• IUPAC Name: 2-[[4-[bis[(butanoylamino)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[bis[4-(methylamino)-4-oxobutyl]amino]phenyl]methyl]benzenesulfonate
• SMILES: CCCC(=O)NC[N+](CNC(=O)CCC)=C1C=CC(=C(c2ccc(N(CCCC(=O)NC)CCCC(=O)NC)cc2)c2ccccc2S(=O)(=O)[O-])C=C1
• InChI: InChI=1S/C39H52N6O7S/c1-5-11-37(48)42-27-45(28-43-38(49)12-6-2)32-23-19-30(20-24-32)39(33-13-7-8-14-34(33)53(50,51)52)29-17-21-31(22-18-29)44(25-9-15-35(46)40-3)26-10-16-36(47)41-4/h7-8,13-14,17-24H,5-6,9-12,15-16,25-28H2,1-4H3,(H4-,40,41,42,43,46,47,48,49,50,51,52)
• InChIKey: OQJSVEFUFDFCEX-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 179.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	748.95
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[bis[(butanoylamino)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[bis[4-(methylamino)-4-oxobutyl]amino]phenyl]methyl]benzenesulfonate?

The IUPAC name of 2-[[4-[bis[(butanoylamino)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[bis[4-(methylamino)-4-oxobutyl]amino]phenyl]methyl]benzenesulfonate (CID 22897658) is 2-[[4-[bis[(butanoylamino)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[bis[4-(methylamino)-4-oxobutyl]amino]phenyl]methyl]benzenesulfonate.

What is the SMILES notation for 2-[[4-[bis[(butanoylamino)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[bis[4-(methylamino)-4-oxobutyl]amino]phenyl]methyl]benzenesulfonate?

The canonical SMILES for 2-[[4-[bis[(butanoylamino)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[bis[4-(methylamino)-4-oxobutyl]amino]phenyl]methyl]benzenesulfonate is CCCC(=O)NC[N+](CNC(=O)CCC)=C1C=CC(=C(c2ccc(N(CCCC(=O)NC)CCCC(=O)NC)cc2)c2ccccc2S(=O)(=O)[O-])C=C1.

What is the InChIKey of 2-[[4-[bis[(butanoylamino)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[bis[4-(methylamino)-4-oxobutyl]amino]phenyl]methyl]benzenesulfonate?

The InChIKey is OQJSVEFUFDFCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N6O7S/c1-5-11-37(48)42-27-45(28-43-38(49)12-6-2)32-23-19-30(20-24-32)39(33-13-7-8-14-34(33)53(50,51)52)29-17-21-31(22-18-29)44(25-9-15-35(46)40-3)26-10-16-36(47)41-4/h7-8,13-14,17-24H,5-6,9-12,15-16,25-28H2,1-4H3,(H4-,40,41,42,43,46,47,48,49,50,51,52).

What are the key properties of 2-[[4-[bis[(butanoylamino)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[bis[4-(methylamino)-4-oxobutyl]amino]phenyl]methyl]benzenesulfonate?

2-[[4-[bis[(butanoylamino)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[bis[4-(methylamino)-4-oxobutyl]amino]phenyl]methyl]benzenesulfonate has a molecular weight of 748.95 g/mol, XLogP of 3.58, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[bis[(butanoylamino)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[bis[4-(methylamino)-4-oxobutyl]amino]phenyl]methyl]benzenesulfonate is sourced from PubChem (CID 22897658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).