1-[(6,6-dimethyl-3-oxo-2,4-dioxa-6-azonia-3λ5-phosphabicyclo[3.3.1]nonan-3-yl)oxy]-3-hexadecoxybutan-2-ol

C27H55NO6P+ — CID 67938461

IUPAC1-[(6,6-dimethyl-3-oxo-2,4-dioxa-6-azonia-3λ5-phosphabicyclo[3.3.1]nonan-3-yl)oxy]-3-hexadecoxybutan-2-ol
SMILESCCCCCCCCCCCCCCCCOC(C)C(O)COP1(=O)OC2CC[N+](C)(C)C(C2)O1
InChIInChI=1S/C27H55NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-31-24(2)26(29)23-32-35(30)33-25-19-20-28(3,4)27(22-25)34-35/h24-27,29H,5-23H2,1-4H3/q+1
InChIKeyAMWATTCAWXSLJU-UHFFFAOYSA-N
MW520.71 g/mol
LogP6.97
Rot. Bonds20

About 1-[(6,6-dimethyl-3-oxo-2,4-dioxa-6-azonia-3λ5-phosphabicyclo[3.3.1]nonan-3-yl)oxy]-3-hexadecoxybutan-2-ol

1-[(6,6-dimethyl-3-oxo-2,4-dioxa-6-azonia-3λ5-phosphabicyclo[3.3.1]nonan-3-yl)oxy]-3-hexadecoxybutan-2-ol (PubChem CID 67938461) has the molecular formula C27H55NO6P+ and a molecular weight of 520.71 g/mol. Its IUPAC name is 1-[(6,6-dimethyl-3-oxo-2,4-dioxa-6-azonia-3λ5-phosphabicyclo[3.3.1]nonan-3-yl)oxy]-3-hexadecoxybutan-2-ol.

Molecular Properties

Compound Name1-[(6,6-dimethyl-3-oxo-2,4-dioxa-6-azonia-3λ5-phosphabicyclo[3.3.1]nonan-3-yl)oxy]-3-hexadecoxybutan-2-ol
PubChem CID67938461
Molecular FormulaC27H55NO6P+
Molecular Weight520.71 g/mol
Exact Mass520.38
IUPAC Name1-[(6,6-dimethyl-3-oxo-2,4-dioxa-6-azonia-3λ5-phosphabicyclo[3.3.1]nonan-3-yl)oxy]-3-hexadecoxybutan-2-ol
SMILESCCCCCCCCCCCCCCCCOC(C)C(O)COP1(=O)OC2CC[N+](C)(C)C(C2)O1
InChIInChI=1S/C27H55NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-31-24(2)26(29)23-32-35(30)33-25-19-20-28(3,4)27(22-25)34-35/h24-27,29H,5-23H2,1-4H3/q+1
InChIKeyAMWATTCAWXSLJU-UHFFFAOYSA-N
XLogP6.97
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6,6-dimethyl-3-oxo-2,4-dioxa-6-azonia-3λ5-phosphabicyclo[3.3.1]nonan-3-yl)oxy]-3-hexadecoxybutan-2-ol?
The IUPAC name of 1-[(6,6-dimethyl-3-oxo-2,4-dioxa-6-azonia-3λ5-phosphabicyclo[3.3.1]nonan-3-yl)oxy]-3-hexadecoxybutan-2-ol (CID 67938461) is 1-[(6,6-dimethyl-3-oxo-2,4-dioxa-6-azonia-3λ5-phosphabicyclo[3.3.1]nonan-3-yl)oxy]-3-hexadecoxybutan-2-ol.
What is the SMILES notation for 1-[(6,6-dimethyl-3-oxo-2,4-dioxa-6-azonia-3λ5-phosphabicyclo[3.3.1]nonan-3-yl)oxy]-3-hexadecoxybutan-2-ol?
The canonical SMILES for 1-[(6,6-dimethyl-3-oxo-2,4-dioxa-6-azonia-3λ5-phosphabicyclo[3.3.1]nonan-3-yl)oxy]-3-hexadecoxybutan-2-ol is CCCCCCCCCCCCCCCCOC(C)C(O)COP1(=O)OC2CC[N+](C)(C)C(C2)O1.
What is the InChIKey of 1-[(6,6-dimethyl-3-oxo-2,4-dioxa-6-azonia-3λ5-phosphabicyclo[3.3.1]nonan-3-yl)oxy]-3-hexadecoxybutan-2-ol?
The InChIKey is AMWATTCAWXSLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-31-24(2)26(29)23-32-35(30)33-25-19-20-28(3,4)27(22-25)34-35/h24-27,29H,5-23H2,1-4H3/q+1.
What are the key properties of 1-[(6,6-dimethyl-3-oxo-2,4-dioxa-6-azonia-3λ5-phosphabicyclo[3.3.1]nonan-3-yl)oxy]-3-hexadecoxybutan-2-ol?
1-[(6,6-dimethyl-3-oxo-2,4-dioxa-6-azonia-3λ5-phosphabicyclo[3.3.1]nonan-3-yl)oxy]-3-hexadecoxybutan-2-ol has a molecular weight of 520.71 g/mol, XLogP of 6.97, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,6-dimethyl-3-oxo-2,4-dioxa-6-azonia-3λ5-phosphabicyclo[3.3.1]nonan-3-yl)oxy]-3-hexadecoxybutan-2-ol is sourced from PubChem (CID 67938461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).