[3-[2-(3',11,12b-trimethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl)ethyl-methylamino]-3-oxopropyl]-methyl-methylidenephosphanium

C35H56N2O3P+ — CID 90999271

About [3-[2-(3',11,12b-trimethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl)ethyl-methylamino]-3-oxopropyl]-methyl-methylidenephosphanium

[3-[2-(3',11,12b-trimethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl)ethyl-methylamino]-3-oxopropyl]-methyl-methylidenephosphanium (PubChem CID 90999271) has the molecular formula C35H56N2O3P+ and a molecular weight of 583.82 g/mol. Its IUPAC name is [3-[2-(3',11,12b-trimethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl)ethyl-methylamino]-3-oxopropyl]-methyl-methylidenephosphanium.

Molecular Properties

• Compound Name: [3-[2-(3',11,12b-trimethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl)ethyl-methylamino]-3-oxopropyl]-methyl-methylidenephosphanium
• PubChem CID: 90999271
• Molecular Formula: C35H56N2O3P+
• Molecular Weight: 583.82 g/mol
• Exact Mass: 583.40
• IUPAC Name: [3-[2-(3',11,12b-trimethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl)ethyl-methylamino]-3-oxopropyl]-methyl-methylidenephosphanium
• SMILES: C=[P+](C)CCC(=O)N(C)CCN1CCCC2OC3(CCC4C(=C(C)C3)CC3C4CCC4CC(=O)CCC43C)C(C)C21
• InChI: InChI=1S/C35H56N2O3P/c1-23-22-35(15-12-27-28-10-9-25-20-26(38)11-14-34(25,3)30(28)21-29(23)27)24(2)33-31(40-35)8-7-16-37(33)18-17-36(4)32(39)13-19-41(5)6/h24-25,27-28,30-31,33H,5,7-22H2,1-4,6H3/q+1
• InChIKey: QMEYBAMZXRKMEJ-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.82
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-(3',11,12b-trimethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl)ethyl-methylamino]-3-oxopropyl]-methyl-methylidenephosphanium?

The IUPAC name of [3-[2-(3',11,12b-trimethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl)ethyl-methylamino]-3-oxopropyl]-methyl-methylidenephosphanium (CID 90999271) is [3-[2-(3',11,12b-trimethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl)ethyl-methylamino]-3-oxopropyl]-methyl-methylidenephosphanium.

What is the SMILES notation for [3-[2-(3',11,12b-trimethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl)ethyl-methylamino]-3-oxopropyl]-methyl-methylidenephosphanium?

The canonical SMILES for [3-[2-(3',11,12b-trimethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl)ethyl-methylamino]-3-oxopropyl]-methyl-methylidenephosphanium is C=[P+](C)CCC(=O)N(C)CCN1CCCC2OC3(CCC4C(=C(C)C3)CC3C4CCC4CC(=O)CCC43C)C(C)C21.

What is the InChIKey of [3-[2-(3',11,12b-trimethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl)ethyl-methylamino]-3-oxopropyl]-methyl-methylidenephosphanium?

The InChIKey is QMEYBAMZXRKMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56N2O3P/c1-23-22-35(15-12-27-28-10-9-25-20-26(38)11-14-34(25,3)30(28)21-29(23)27)24(2)33-31(40-35)8-7-16-37(33)18-17-36(4)32(39)13-19-41(5)6/h24-25,27-28,30-31,33H,5,7-22H2,1-4,6H3/q+1.

What are the key properties of [3-[2-(3',11,12b-trimethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl)ethyl-methylamino]-3-oxopropyl]-methyl-methylidenephosphanium?

[3-[2-(3',11,12b-trimethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl)ethyl-methylamino]-3-oxopropyl]-methyl-methylidenephosphanium has a molecular weight of 583.82 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(3',11,12b-trimethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl)ethyl-methylamino]-3-oxopropyl]-methyl-methylidenephosphanium is sourced from PubChem (CID 90999271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).