di(hexan-3-yloxy)-hydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]phosphanium

C27H40N2O7P+ — CID 56624238

About di(hexan-3-yloxy)-hydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]phosphanium

di(hexan-3-yloxy)-hydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]phosphanium (PubChem CID 56624238) has the molecular formula C27H40N2O7P+ and a molecular weight of 535.60 g/mol. Its IUPAC name is di(hexan-3-yloxy)-hydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]phosphanium.

Molecular Properties

• Compound Name: di(hexan-3-yloxy)-hydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]phosphanium
• PubChem CID: 56624238
• Molecular Formula: C27H40N2O7P+
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.26
• IUPAC Name: di(hexan-3-yloxy)-hydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]phosphanium
• SMILES: CCCC(CC)O[P+](O)(OC(CC)CCC)c1c(C)nc(C)c(C(=O)OC)c1-c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C27H40N2O7P/c1-8-13-22(10-3)35-37(33,36-23(11-4)14-9-2)26-19(6)28-18(5)24(27(30)34-7)25(26)20-15-12-16-21(17-20)29(31)32/h12,15-17,22-23,33H,8-11,13-14H2,1-7H3/q+1
• InChIKey: MWBADZWHWQHWJN-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 121.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of di(hexan-3-yloxy)-hydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]phosphanium?

The IUPAC name of di(hexan-3-yloxy)-hydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]phosphanium (CID 56624238) is di(hexan-3-yloxy)-hydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]phosphanium.

What is the SMILES notation for di(hexan-3-yloxy)-hydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]phosphanium?

The canonical SMILES for di(hexan-3-yloxy)-hydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]phosphanium is CCCC(CC)O[P+](O)(OC(CC)CCC)c1c(C)nc(C)c(C(=O)OC)c1-c1cccc([N+](=O)[O-])c1.

What is the InChIKey of di(hexan-3-yloxy)-hydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]phosphanium?

The InChIKey is MWBADZWHWQHWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O7P/c1-8-13-22(10-3)35-37(33,36-23(11-4)14-9-2)26-19(6)28-18(5)24(27(30)34-7)25(26)20-15-12-16-21(17-20)29(31)32/h12,15-17,22-23,33H,8-11,13-14H2,1-7H3/q+1.

What are the key properties of di(hexan-3-yloxy)-hydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]phosphanium?

di(hexan-3-yloxy)-hydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]phosphanium has a molecular weight of 535.60 g/mol, XLogP of 6.63, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for di(hexan-3-yloxy)-hydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]phosphanium is sourced from PubChem (CID 56624238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).