N-[bis(diethoxyphosphoryl)methyl]cyclohept-2-en-1-amine

C16H33NO6P2 — CID 14884334

IUPACN-[bis(diethoxyphosphoryl)methyl]cyclohept-2-en-1-amine
SMILESCCOP(=O)(OCC)C(NC1C=CCCCC1)P(=O)(OCC)OCC
InChIInChI=1S/C16H33NO6P2/c1-5-20-24(18,21-6-2)16(25(19,22-7-3)23-8-4)17-15-13-11-9-10-12-14-15/h11,13,15-17H,5-10,12,14H2,1-4H3
InChIKeyGKQSOKGWIMXUFL-UHFFFAOYSA-N
MW397.39 g/mol
LogP4.89
Rot. Bonds12

About N-[bis(diethoxyphosphoryl)methyl]cyclohept-2-en-1-amine

N-[bis(diethoxyphosphoryl)methyl]cyclohept-2-en-1-amine (PubChem CID 14884334) has the molecular formula C16H33NO6P2 and a molecular weight of 397.39 g/mol. Its IUPAC name is N-[bis(diethoxyphosphoryl)methyl]cyclohept-2-en-1-amine.

Molecular Properties

Compound NameN-[bis(diethoxyphosphoryl)methyl]cyclohept-2-en-1-amine
PubChem CID14884334
Molecular FormulaC16H33NO6P2
Molecular Weight397.39 g/mol
Exact Mass397.18
IUPAC NameN-[bis(diethoxyphosphoryl)methyl]cyclohept-2-en-1-amine
SMILESCCOP(=O)(OCC)C(NC1C=CCCCC1)P(=O)(OCC)OCC
InChIInChI=1S/C16H33NO6P2/c1-5-20-24(18,21-6-2)16(25(19,22-7-3)23-8-4)17-15-13-11-9-10-12-14-15/h11,13,15-17H,5-10,12,14H2,1-4H3
InChIKeyGKQSOKGWIMXUFL-UHFFFAOYSA-N
XLogP4.89
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[bis(diethoxyphosphoryl)methyl]cyclohept-2-en-1-amine?
The IUPAC name of N-[bis(diethoxyphosphoryl)methyl]cyclohept-2-en-1-amine (CID 14884334) is N-[bis(diethoxyphosphoryl)methyl]cyclohept-2-en-1-amine.
What is the SMILES notation for N-[bis(diethoxyphosphoryl)methyl]cyclohept-2-en-1-amine?
The canonical SMILES for N-[bis(diethoxyphosphoryl)methyl]cyclohept-2-en-1-amine is CCOP(=O)(OCC)C(NC1C=CCCCC1)P(=O)(OCC)OCC.
What is the InChIKey of N-[bis(diethoxyphosphoryl)methyl]cyclohept-2-en-1-amine?
The InChIKey is GKQSOKGWIMXUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO6P2/c1-5-20-24(18,21-6-2)16(25(19,22-7-3)23-8-4)17-15-13-11-9-10-12-14-15/h11,13,15-17H,5-10,12,14H2,1-4H3.
What are the key properties of N-[bis(diethoxyphosphoryl)methyl]cyclohept-2-en-1-amine?
N-[bis(diethoxyphosphoryl)methyl]cyclohept-2-en-1-amine has a molecular weight of 397.39 g/mol, XLogP of 4.89, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(diethoxyphosphoryl)methyl]cyclohept-2-en-1-amine is sourced from PubChem (CID 14884334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).