(3E)-3-chloro-3-[4-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide

C35H47ClFN8O2+ — CID 176703948

About (3E)-3-chloro-3-[4-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-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-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide (PubChem CID 176703948) has the molecular formula C35H47ClFN8O2+ and a molecular weight of 666.27 g/mol. Its IUPAC name is (3E)-3-chloro-3-[4-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-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-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide
• PubChem CID: 176703948
• Molecular Formula: C35H47ClFN8O2+
• Molecular Weight: 666.27 g/mol
• Exact Mass: 665.35
• IUPAC Name: (3E)-3-chloro-3-[4-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-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(OC[C@@]34CCCN3CC(F)C4)nc3c2CN(C)[C@@]2(CCCc4ccccc42)C3)CCC[NH2+]1
• InChI: InChI=1S/C35H46ClFN8O2/c1-42(2)32(46)30(38)29(36)28-21-44(15-8-14-39-28)31-25-20-43(3)35(13-6-10-23-9-4-5-11-26(23)35)18-27(25)40-33(41-31)47-22-34-12-7-16-45(34)19-24(37)17-34/h4-5,9,11,24,38-39H,6-8,10,12-22H2,1-3H3/p+1/b29-28+,38-30-/t24?,34-,35-/m0/s1
• InChIKey: ITPUYDFYQBPEIV-IAVUWWAESA-O
• XLogP: 2.98
• TPSA: 105.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.27
LogP ≤ 5	2.98
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-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-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-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide (CID 176703948) is (3E)-3-chloro-3-[4-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-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-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-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-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-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(OC[C@@]34CCCN3CC(F)C4)nc3c2CN(C)[C@@]2(CCCc4ccccc42)C3)CCC[NH2+]1.

What is the InChIKey of (3E)-3-chloro-3-[4-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide?

The InChIKey is ITPUYDFYQBPEIV-IAVUWWAESA-O. The full InChI is InChI=1S/C35H46ClFN8O2/c1-42(2)32(46)30(38)29(36)28-21-44(15-8-14-39-28)31-25-20-43(3)35(13-6-10-23-9-4-5-11-26(23)35)18-27(25)40-33(41-31)47-22-34-12-7-16-45(34)19-24(37)17-34/h4-5,9,11,24,38-39H,6-8,10,12-22H2,1-3H3/p+1/b29-28+,38-30-/t24?,34-,35-/m0/s1.

What are the key properties of (3E)-3-chloro-3-[4-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-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-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-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 666.27 g/mol, XLogP of 2.98, 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-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-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 176703948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).