3-[5-chloro-6-cyano-3-ethyl-2-[5-[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzimidazol-1-yl]propane-1-sulfonate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium

C43H49ClN6O7S2 — CID 158706720

About 3-[5-chloro-6-cyano-3-ethyl-2-[5-[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzimidazol-1-yl]propane-1-sulfonate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium

3-[5-chloro-6-cyano-3-ethyl-2-[5-[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzimidazol-1-yl]propane-1-sulfonate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium (PubChem CID 158706720) has the molecular formula C43H49ClN6O7S2 and a molecular weight of 861.49 g/mol. Its IUPAC name is 3-[5-chloro-6-cyano-3-ethyl-2-[5-[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzimidazol-1-yl]propane-1-sulfonate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium.

Molecular Properties

• Compound Name: 3-[5-chloro-6-cyano-3-ethyl-2-[5-[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzimidazol-1-yl]propane-1-sulfonate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
• PubChem CID: 158706720
• Molecular Formula: C43H49ClN6O7S2
• Molecular Weight: 861.49 g/mol
• Exact Mass: 860.28
• IUPAC Name: 3-[5-chloro-6-cyano-3-ethyl-2-[5-[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzimidazol-1-yl]propane-1-sulfonate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
• SMILES: C1CCC2=[N+](CC1)CCCN2.CCN1C(=CC=CC=Cc2oc3ccc(-c4ccccc4)cc3[n+]2CCCS(=O)(=O)[O-])N(CCCS(=O)(=O)[O-])c2cc(C#N)c(Cl)cc21
• InChI: InChI=1S/C34H33ClN4O7S2.C9H16N2/c1-2-37-30-23-28(35)27(24-36)22-29(30)38(17-9-19-47(40,41)42)33(37)13-7-4-8-14-34-39(18-10-20-48(43,44)45)31-21-26(15-16-32(31)46-34)25-11-5-3-6-12-25;1-2-5-9-10-6-4-8-11(9)7-3-1/h3-8,11-16,21-23H,2,9-10,17-20H2,1H3,(H-,40,41,42,43,44,45);1-8H2
• InChIKey: IIEWTQIAWWQVBQ-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 176.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.49
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', '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 3-[5-chloro-6-cyano-3-ethyl-2-[5-[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzimidazol-1-yl]propane-1-sulfonate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium?

The IUPAC name of 3-[5-chloro-6-cyano-3-ethyl-2-[5-[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzimidazol-1-yl]propane-1-sulfonate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium (CID 158706720) is 3-[5-chloro-6-cyano-3-ethyl-2-[5-[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzimidazol-1-yl]propane-1-sulfonate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium.

What is the SMILES notation for 3-[5-chloro-6-cyano-3-ethyl-2-[5-[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzimidazol-1-yl]propane-1-sulfonate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium?

The canonical SMILES for 3-[5-chloro-6-cyano-3-ethyl-2-[5-[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzimidazol-1-yl]propane-1-sulfonate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium is C1CCC2=[N+](CC1)CCCN2.CCN1C(=CC=CC=Cc2oc3ccc(-c4ccccc4)cc3[n+]2CCCS(=O)(=O)[O-])N(CCCS(=O)(=O)[O-])c2cc(C#N)c(Cl)cc21.

What is the InChIKey of 3-[5-chloro-6-cyano-3-ethyl-2-[5-[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzimidazol-1-yl]propane-1-sulfonate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium?

The InChIKey is IIEWTQIAWWQVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClN4O7S2.C9H16N2/c1-2-37-30-23-28(35)27(24-36)22-29(30)38(17-9-19-47(40,41)42)33(37)13-7-4-8-14-34-39(18-10-20-48(43,44)45)31-21-26(15-16-32(31)46-34)25-11-5-3-6-12-25;1-2-5-9-10-6-4-8-11(9)7-3-1/h3-8,11-16,21-23H,2,9-10,17-20H2,1H3,(H-,40,41,42,43,44,45);1-8H2.

What are the key properties of 3-[5-chloro-6-cyano-3-ethyl-2-[5-[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzimidazol-1-yl]propane-1-sulfonate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium?

3-[5-chloro-6-cyano-3-ethyl-2-[5-[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzimidazol-1-yl]propane-1-sulfonate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium has a molecular weight of 861.49 g/mol, XLogP of 6.50, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-6-cyano-3-ethyl-2-[5-[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzimidazol-1-yl]propane-1-sulfonate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium is sourced from PubChem (CID 158706720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).