diazanium;N-[1-[6-(diethylamino)-4-phosphonatocyclohex-3-en-1-yl]-3-methylbutyl]acetamide;hydrochloride

C17H40ClN4O4P — CID 141315693

IUPACdiazanium;N-[1-[6-(diethylamino)-4-phosphonatocyclohex-3-en-1-yl]-3-methylbutyl]acetamide;hydrochloride
SMILESCCN(CC)C1CC(P(=O)([O-])[O-])=CCC1C(CC(C)C)NC(C)=O.Cl.[NH4+].[NH4+]
InChIInChI=1S/C17H33N2O4P.ClH.2H3N/c1-6-19(7-2)17-11-14(24(21,22)23)8-9-15(17)16(10-12(3)4)18-13(5)20;;;/h8,12,15-17H,6-7,9-11H2,1-5H3,(H,18,20)(H2,21,22,23);1H;2*1H3
InChIKeyBHUODRMPPVCYIH-UHFFFAOYSA-N
MW430.96 g/mol
LogP2.63
Rot. Bonds8

About diazanium;N-[1-[6-(diethylamino)-4-phosphonatocyclohex-3-en-1-yl]-3-methylbutyl]acetamide;hydrochloride

diazanium;N-[1-[6-(diethylamino)-4-phosphonatocyclohex-3-en-1-yl]-3-methylbutyl]acetamide;hydrochloride (PubChem CID 141315693) has the molecular formula C17H40ClN4O4P and a molecular weight of 430.96 g/mol. Its IUPAC name is diazanium;N-[1-[6-(diethylamino)-4-phosphonatocyclohex-3-en-1-yl]-3-methylbutyl]acetamide;hydrochloride.

Molecular Properties

Compound Namediazanium;N-[1-[6-(diethylamino)-4-phosphonatocyclohex-3-en-1-yl]-3-methylbutyl]acetamide;hydrochloride
PubChem CID141315693
Molecular FormulaC17H40ClN4O4P
Molecular Weight430.96 g/mol
Exact Mass430.25
IUPAC Namediazanium;N-[1-[6-(diethylamino)-4-phosphonatocyclohex-3-en-1-yl]-3-methylbutyl]acetamide;hydrochloride
SMILESCCN(CC)C1CC(P(=O)([O-])[O-])=CCC1C(CC(C)C)NC(C)=O.Cl.[NH4+].[NH4+]
InChIInChI=1S/C17H33N2O4P.ClH.2H3N/c1-6-19(7-2)17-11-14(24(21,22)23)8-9-15(17)16(10-12(3)4)18-13(5)20;;;/h8,12,15-17H,6-7,9-11H2,1-5H3,(H,18,20)(H2,21,22,23);1H;2*1H3
InChIKeyBHUODRMPPVCYIH-UHFFFAOYSA-N
XLogP2.63
TPSA168.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diazanium;N-[1-[6-(diethylamino)-4-phosphonatocyclohex-3-en-1-yl]-3-methylbutyl]acetamide;hydrochloride?
The IUPAC name of diazanium;N-[1-[6-(diethylamino)-4-phosphonatocyclohex-3-en-1-yl]-3-methylbutyl]acetamide;hydrochloride (CID 141315693) is diazanium;N-[1-[6-(diethylamino)-4-phosphonatocyclohex-3-en-1-yl]-3-methylbutyl]acetamide;hydrochloride.
What is the SMILES notation for diazanium;N-[1-[6-(diethylamino)-4-phosphonatocyclohex-3-en-1-yl]-3-methylbutyl]acetamide;hydrochloride?
The canonical SMILES for diazanium;N-[1-[6-(diethylamino)-4-phosphonatocyclohex-3-en-1-yl]-3-methylbutyl]acetamide;hydrochloride is CCN(CC)C1CC(P(=O)([O-])[O-])=CCC1C(CC(C)C)NC(C)=O.Cl.[NH4+].[NH4+].
What is the InChIKey of diazanium;N-[1-[6-(diethylamino)-4-phosphonatocyclohex-3-en-1-yl]-3-methylbutyl]acetamide;hydrochloride?
The InChIKey is BHUODRMPPVCYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N2O4P.ClH.2H3N/c1-6-19(7-2)17-11-14(24(21,22)23)8-9-15(17)16(10-12(3)4)18-13(5)20;;;/h8,12,15-17H,6-7,9-11H2,1-5H3,(H,18,20)(H2,21,22,23);1H;2*1H3.
What are the key properties of diazanium;N-[1-[6-(diethylamino)-4-phosphonatocyclohex-3-en-1-yl]-3-methylbutyl]acetamide;hydrochloride?
diazanium;N-[1-[6-(diethylamino)-4-phosphonatocyclohex-3-en-1-yl]-3-methylbutyl]acetamide;hydrochloride has a molecular weight of 430.96 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;N-[1-[6-(diethylamino)-4-phosphonatocyclohex-3-en-1-yl]-3-methylbutyl]acetamide;hydrochloride is sourced from PubChem (CID 141315693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).