(3E)-3-chloro-3-[4-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropan-1-amine

C33H43Cl2FN7O2+ — CID 169145448

About (3E)-3-chloro-3-[4-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropan-1-amine

(3E)-3-chloro-3-[4-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropan-1-amine (PubChem CID 169145448) has the molecular formula C33H43Cl2FN7O2+ and a molecular weight of 659.66 g/mol. Its IUPAC name is (3E)-3-chloro-3-[4-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: (3E)-3-chloro-3-[4-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropan-1-amine
• PubChem CID: 169145448
• Molecular Formula: C33H43Cl2FN7O2+
• Molecular Weight: 659.66 g/mol
• Exact Mass: 658.28
• IUPAC Name: (3E)-3-chloro-3-[4-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropan-1-amine
• SMILES: [H]/N=C(CN(C)C)/C(Cl)=C1/CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CO[C@@]2(CCc4c(Cl)cccc42)C3)CCC[NH2+]1
• InChI: InChI=1S/C33H42Cl2FN7O2/c1-41(2)17-26(37)29(35)28-18-42(12-5-11-38-28)30-23-19-45-33(10-8-22-24(33)6-3-7-25(22)34)15-27(23)39-31(40-30)44-20-32-9-4-13-43(32)16-21(36)14-32/h3,6-7,21,37-38H,4-5,8-20H2,1-2H3/p+1/b29-28+,37-26+/t21-,32+,33+/m1/s1
• InChIKey: XEITZXABRPOBGJ-VUNOHJMTSA-O
• XLogP: 3.80
• TPSA: 94.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.66
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-3-chloro-3-[4-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropan-1-amine?

The IUPAC name of (3E)-3-chloro-3-[4-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropan-1-amine (CID 169145448) is (3E)-3-chloro-3-[4-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropan-1-amine.

What is the SMILES notation for (3E)-3-chloro-3-[4-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropan-1-amine?

The canonical SMILES for (3E)-3-chloro-3-[4-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropan-1-amine is [H]/N=C(CN(C)C)/C(Cl)=C1/CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CO[C@@]2(CCc4c(Cl)cccc42)C3)CCC[NH2+]1.

What is the InChIKey of (3E)-3-chloro-3-[4-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropan-1-amine?

The InChIKey is XEITZXABRPOBGJ-VUNOHJMTSA-O. The full InChI is InChI=1S/C33H42Cl2FN7O2/c1-41(2)17-26(37)29(35)28-18-42(12-5-11-38-28)30-23-19-45-33(10-8-22-24(33)6-3-7-25(22)34)15-27(23)39-31(40-30)44-20-32-9-4-13-43(32)16-21(36)14-32/h3,6-7,21,37-38H,4-5,8-20H2,1-2H3/p+1/b29-28+,37-26+/t21-,32+,33+/m1/s1.

What are the key properties of (3E)-3-chloro-3-[4-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropan-1-amine?

(3E)-3-chloro-3-[4-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropan-1-amine has a molecular weight of 659.66 g/mol, XLogP of 3.80, 7 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)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 169145448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).