(3E)-3-chloro-3-[4-[(3S)-4-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-1-(dimethylamino)-2-iminopropan-1-ol

C34H46Cl2FN8O2+ — CID 176703846

About (3E)-3-chloro-3-[4-[(3S)-4-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-1-(dimethylamino)-2-iminopropan-1-ol

(3E)-3-chloro-3-[4-[(3S)-4-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-1-(dimethylamino)-2-iminopropan-1-ol (PubChem CID 176703846) has the molecular formula C34H46Cl2FN8O2+ and a molecular weight of 688.70 g/mol. Its IUPAC name is (3E)-3-chloro-3-[4-[(3S)-4-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-1-(dimethylamino)-2-iminopropan-1-ol.

Molecular Properties

• Compound Name: (3E)-3-chloro-3-[4-[(3S)-4-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-1-(dimethylamino)-2-iminopropan-1-ol
• PubChem CID: 176703846
• Molecular Formula: C34H46Cl2FN8O2+
• Molecular Weight: 688.70 g/mol
• Exact Mass: 687.31
• IUPAC Name: (3E)-3-chloro-3-[4-[(3S)-4-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-1-(dimethylamino)-2-iminopropan-1-ol
• SMILES: [H]/N=C(C(/Cl)=C1/CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CN(C)[C@@]2(CCc4cccc(Cl)c42)C3)CCC[NH2+]1)\C(O)N(C)C
• InChI: InChI=1S/C34H45Cl2FN8O2/c1-42(2)31(46)29(38)28(36)26-19-44(13-6-12-39-26)30-23-18-43(3)34(11-9-21-7-4-8-24(35)27(21)34)16-25(23)40-32(41-30)47-20-33-10-5-14-45(33)17-22(37)15-33/h4,7-8,22,31,38-39,46H,5-6,9-20H2,1-3H3/p+1/b28-26+,38-29-/t22-,31?,33+,34+/m1/s1
• InChIKey: FTRZGTOZLYKOHL-AJIYHCNFSA-O
• XLogP: 3.04
• TPSA: 108.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.70
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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)-4-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-1-(dimethylamino)-2-iminopropan-1-ol?

The IUPAC name of (3E)-3-chloro-3-[4-[(3S)-4-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-1-(dimethylamino)-2-iminopropan-1-ol (CID 176703846) is (3E)-3-chloro-3-[4-[(3S)-4-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-1-(dimethylamino)-2-iminopropan-1-ol.

What is the SMILES notation for (3E)-3-chloro-3-[4-[(3S)-4-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-1-(dimethylamino)-2-iminopropan-1-ol?

The canonical SMILES for (3E)-3-chloro-3-[4-[(3S)-4-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-1-(dimethylamino)-2-iminopropan-1-ol is [H]/N=C(C(/Cl)=C1/CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CN(C)[C@@]2(CCc4cccc(Cl)c42)C3)CCC[NH2+]1)\C(O)N(C)C.

What is the InChIKey of (3E)-3-chloro-3-[4-[(3S)-4-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-1-(dimethylamino)-2-iminopropan-1-ol?

The InChIKey is FTRZGTOZLYKOHL-AJIYHCNFSA-O. The full InChI is InChI=1S/C34H45Cl2FN8O2/c1-42(2)31(46)29(38)28(36)26-19-44(13-6-12-39-26)30-23-18-43(3)34(11-9-21-7-4-8-24(35)27(21)34)16-25(23)40-32(41-30)47-20-33-10-5-14-45(33)17-22(37)15-33/h4,7-8,22,31,38-39,46H,5-6,9-20H2,1-3H3/p+1/b28-26+,38-29-/t22-,31?,33+,34+/m1/s1.

What are the key properties of (3E)-3-chloro-3-[4-[(3S)-4-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-1-(dimethylamino)-2-iminopropan-1-ol?

(3E)-3-chloro-3-[4-[(3S)-4-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-1-(dimethylamino)-2-iminopropan-1-ol has a molecular weight of 688.70 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-chloro-3-[4-[(3S)-4-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-1-(dimethylamino)-2-iminopropan-1-ol is sourced from PubChem (CID 176703846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).