(3E)-3-chloro-3-[4-[(3S)-4,7-difluoro-6'-methyl-2'-[[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]iodanuidyloxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide

C34H44ClF2IN8O2 — CID 176703714

About (3E)-3-chloro-3-[4-[(3S)-4,7-difluoro-6'-methyl-2'-[[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]iodanuidyloxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide

(3E)-3-chloro-3-[4-[(3S)-4,7-difluoro-6'-methyl-2'-[[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]iodanuidyloxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide (PubChem CID 176703714) has the molecular formula C34H44ClF2IN8O2 and a molecular weight of 797.13 g/mol. Its IUPAC name is (3E)-3-chloro-3-[4-[(3S)-4,7-difluoro-6'-methyl-2'-[[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]iodanuidyloxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide.

Molecular Properties

• Compound Name: (3E)-3-chloro-3-[4-[(3S)-4,7-difluoro-6'-methyl-2'-[[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]iodanuidyloxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide
• PubChem CID: 176703714
• Molecular Formula: C34H44ClF2IN8O2
• Molecular Weight: 797.13 g/mol
• Exact Mass: 796.23
• IUPAC Name: (3E)-3-chloro-3-[4-[(3S)-4,7-difluoro-6'-methyl-2'-[[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]iodanuidyloxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide
• SMILES: [H]/N=C(C(=O)N(C)C)/C(Cl)=C1/CN(c2nc(O[I-][C@@]34CCCN3CC(C)C4)nc3c2CN(C)[C@@]2(CCc4c(F)ccc(F)c42)C3)CCC[NH2+]1
• InChI: InChI=1S/C34H43ClF2IN8O2/c1-20-15-34(10-5-14-46(34)17-20)38-48-32-41-25-16-33(11-9-21-23(36)7-8-24(37)27(21)33)44(4)18-22(25)30(42-32)45-13-6-12-40-26(19-45)28(35)29(39)31(47)43(2)3/h7-8,20,39-40H,5-6,9-19H2,1-4H3/q-1/p+1/b28-26+,39-29-/t20?,33-,34-/m0/s1
• InChIKey: YWGKJYMBQVHUNQ-LHROKHDFSA-O
• XLogP: 0.13
• TPSA: 105.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	797.13
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-3-chloro-3-[4-[(3S)-4,7-difluoro-6'-methyl-2'-[[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]iodanuidyloxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide?

The IUPAC name of (3E)-3-chloro-3-[4-[(3S)-4,7-difluoro-6'-methyl-2'-[[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]iodanuidyloxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide (CID 176703714) is (3E)-3-chloro-3-[4-[(3S)-4,7-difluoro-6'-methyl-2'-[[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]iodanuidyloxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide.

What is the SMILES notation for (3E)-3-chloro-3-[4-[(3S)-4,7-difluoro-6'-methyl-2'-[[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]iodanuidyloxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide?

The canonical SMILES for (3E)-3-chloro-3-[4-[(3S)-4,7-difluoro-6'-methyl-2'-[[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]iodanuidyloxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide is [H]/N=C(C(=O)N(C)C)/C(Cl)=C1/CN(c2nc(O[I-][C@@]34CCCN3CC(C)C4)nc3c2CN(C)[C@@]2(CCc4c(F)ccc(F)c42)C3)CCC[NH2+]1.

What is the InChIKey of (3E)-3-chloro-3-[4-[(3S)-4,7-difluoro-6'-methyl-2'-[[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]iodanuidyloxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide?

The InChIKey is YWGKJYMBQVHUNQ-LHROKHDFSA-O. The full InChI is InChI=1S/C34H43ClF2IN8O2/c1-20-15-34(10-5-14-46(34)17-20)38-48-32-41-25-16-33(11-9-21-23(36)7-8-24(37)27(21)33)44(4)18-22(25)30(42-32)45-13-6-12-40-26(19-45)28(35)29(39)31(47)43(2)3/h7-8,20,39-40H,5-6,9-19H2,1-4H3/q-1/p+1/b28-26+,39-29-/t20?,33-,34-/m0/s1.

What are the key properties of (3E)-3-chloro-3-[4-[(3S)-4,7-difluoro-6'-methyl-2'-[[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]iodanuidyloxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide?

(3E)-3-chloro-3-[4-[(3S)-4,7-difluoro-6'-methyl-2'-[[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]iodanuidyloxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide has a molecular weight of 797.13 g/mol, XLogP of 0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-chloro-3-[4-[(3S)-4,7-difluoro-6'-methyl-2'-[[(8R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]iodanuidyloxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide is sourced from PubChem (CID 176703714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).