[[diphosphonomethyl-[(Z)-octadec-9-enyl]amino]-phosphonomethyl]phosphonic acid

C20H45NO12P4 — CID 88718653

IUPAC[[diphosphonomethyl-[(Z)-octadec-9-enyl]amino]-phosphonomethyl]phosphonic acid
SMILESCCCCCCCC/C=C\CCCCCCCCN(C(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C20H45NO12P4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(19(34(22,23)24)35(25,26)27)20(36(28,29)30)37(31,32)33/h9-10,19-20H,2-8,11-18H2,1H3,(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)/b10-9-
InChIKeyXLSQVKXIVJCTLL-KTKRTIGZSA-N
MW615.47 g/mol
LogP4.60
Rot. Bonds22

About [[diphosphonomethyl-[(Z)-octadec-9-enyl]amino]-phosphonomethyl]phosphonic acid

[[diphosphonomethyl-[(Z)-octadec-9-enyl]amino]-phosphonomethyl]phosphonic acid (PubChem CID 88718653) has the molecular formula C20H45NO12P4 and a molecular weight of 615.47 g/mol. Its IUPAC name is [[diphosphonomethyl-[(Z)-octadec-9-enyl]amino]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[diphosphonomethyl-[(Z)-octadec-9-enyl]amino]-phosphonomethyl]phosphonic acid
PubChem CID88718653
Molecular FormulaC20H45NO12P4
Molecular Weight615.47 g/mol
Exact Mass615.19
IUPAC Name[[diphosphonomethyl-[(Z)-octadec-9-enyl]amino]-phosphonomethyl]phosphonic acid
SMILESCCCCCCCC/C=C\CCCCCCCCN(C(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C20H45NO12P4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(19(34(22,23)24)35(25,26)27)20(36(28,29)30)37(31,32)33/h9-10,19-20H,2-8,11-18H2,1H3,(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)/b10-9-
InChIKeyXLSQVKXIVJCTLL-KTKRTIGZSA-N
XLogP4.60
TPSA233.36 Ų
H-Bond Donors8
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.47
LogP ≤ 54.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-octadec-9-en-1-ol;phosphoric acid
CID 18003832
(Z)-N,N-bis[(Z)-docos-13-enyl]docos-13-en-1-amine
CID 87119903
hexapotassium;[[6-[bis(diphosphonomethyl)amino]hexyl-(diphosphonatomethyl)amino]-phosphonatomethyl]phosphonic acid
CID 173007811
N-tetradecyl-N-undecyloctadec-9-enamide
CID 173113706
[(E)-octadec-1-enyl]phosphonic acid
CID 21162971
heptadec-4-enoic acid
CID 56621766
dec-1-enylphosphonic acid
CID 54269963
(Z)-tetradec-4-enoic acid
CID 5312399
docos-4-enoic acid
CID 56621449
nonadec-4-enoic acid
CID 56637756
nonacos-6-ene
CID 25200821
nonacos-7-ene
CID 71381021

Frequently Asked Questions

What is the IUPAC name of [[diphosphonomethyl-[(Z)-octadec-9-enyl]amino]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[diphosphonomethyl-[(Z)-octadec-9-enyl]amino]-phosphonomethyl]phosphonic acid (CID 88718653) is [[diphosphonomethyl-[(Z)-octadec-9-enyl]amino]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[diphosphonomethyl-[(Z)-octadec-9-enyl]amino]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[diphosphonomethyl-[(Z)-octadec-9-enyl]amino]-phosphonomethyl]phosphonic acid is CCCCCCCC/C=C\CCCCCCCCN(C(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [[diphosphonomethyl-[(Z)-octadec-9-enyl]amino]-phosphonomethyl]phosphonic acid?
The InChIKey is XLSQVKXIVJCTLL-KTKRTIGZSA-N. The full InChI is InChI=1S/C20H45NO12P4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(19(34(22,23)24)35(25,26)27)20(36(28,29)30)37(31,32)33/h9-10,19-20H,2-8,11-18H2,1H3,(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)/b10-9-.
What are the key properties of [[diphosphonomethyl-[(Z)-octadec-9-enyl]amino]-phosphonomethyl]phosphonic acid?
[[diphosphonomethyl-[(Z)-octadec-9-enyl]amino]-phosphonomethyl]phosphonic acid has a molecular weight of 615.47 g/mol, XLogP of 4.60, 22 rotatable bonds, 8 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[diphosphonomethyl-[(Z)-octadec-9-enyl]amino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 88718653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).