[[(4-decyl-2-pyridinyl)amino]-phosphonomethyl]phosphonic acid

C16H30N2O6P2 — CID 135220945

IUPAC[[(4-decyl-2-pyridinyl)amino]-phosphonomethyl]phosphonic acid
SMILESCCCCCCCCCCc1ccnc(NC(P(=O)(O)O)P(=O)(O)O)c1
InChIInChI=1S/C16H30N2O6P2/c1-2-3-4-5-6-7-8-9-10-14-11-12-17-15(13-14)18-16(25(19,20)21)26(22,23)24/h11-13,16H,2-10H2,1H3,(H,17,18)(H2,19,20,21)(H2,22,23,24)
InChIKeyPKBAHUCTRMCYEH-UHFFFAOYSA-N
MW408.37 g/mol
LogP3.82
Rot. Bonds13

About [[(4-decyl-2-pyridinyl)amino]-phosphonomethyl]phosphonic acid

[[(4-decyl-2-pyridinyl)amino]-phosphonomethyl]phosphonic acid (PubChem CID 135220945) has the molecular formula C16H30N2O6P2 and a molecular weight of 408.37 g/mol. Its IUPAC name is [[(4-decyl-2-pyridinyl)amino]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[(4-decyl-2-pyridinyl)amino]-phosphonomethyl]phosphonic acid
PubChem CID135220945
Molecular FormulaC16H30N2O6P2
Molecular Weight408.37 g/mol
Exact Mass408.16
IUPAC Name[[(4-decyl-2-pyridinyl)amino]-phosphonomethyl]phosphonic acid
SMILESCCCCCCCCCCc1ccnc(NC(P(=O)(O)O)P(=O)(O)O)c1
InChIInChI=1S/C16H30N2O6P2/c1-2-3-4-5-6-7-8-9-10-14-11-12-17-15(13-14)18-16(25(19,20)21)26(22,23)24/h11-13,16H,2-10H2,1H3,(H,17,18)(H2,19,20,21)(H2,22,23,24)
InChIKeyPKBAHUCTRMCYEH-UHFFFAOYSA-N
XLogP3.82
TPSA139.98 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 53.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(4-heptylanilino)-phosphonomethyl]phosphonic acid
CID 5277463
[[(4-dodecylphenyl)methylamino]-phosphonomethyl]phosphonic acid
CID 21278710
4-dodecyl-2-(4-dodecyl-2-pyridinyl)pyridine
CID 11283283
4-nonadecyl-2-(4-nonadecyl-2-pyridinyl)pyridine
CID 12503697
2-(4-decyl-2-pyridinyl)-4-octylpyridine
CID 102418537
4-tridecyl-2-(4-tridecyl-2-pyridinyl)pyridine
CID 15313372
(4-octyl-2-pyridinyl)methanol
CID 156538031
4-docosylpyridine-2-carboxylic acid
CID 174759337
4-hexyl-2-(4-hexyl-2-pyridinyl)pyridine;ruthenium
CID 159580616
cobalt;tris(4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine)
CID 140844101
2-chloro-4-hexadecylpyridine
CID 170566187
2-chloro-4-pentadecylpyridine
CID 174517606

Frequently Asked Questions

What is the IUPAC name of [[(4-decyl-2-pyridinyl)amino]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[(4-decyl-2-pyridinyl)amino]-phosphonomethyl]phosphonic acid (CID 135220945) is [[(4-decyl-2-pyridinyl)amino]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[(4-decyl-2-pyridinyl)amino]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[(4-decyl-2-pyridinyl)amino]-phosphonomethyl]phosphonic acid is CCCCCCCCCCc1ccnc(NC(P(=O)(O)O)P(=O)(O)O)c1.
What is the InChIKey of [[(4-decyl-2-pyridinyl)amino]-phosphonomethyl]phosphonic acid?
The InChIKey is PKBAHUCTRMCYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O6P2/c1-2-3-4-5-6-7-8-9-10-14-11-12-17-15(13-14)18-16(25(19,20)21)26(22,23)24/h11-13,16H,2-10H2,1H3,(H,17,18)(H2,19,20,21)(H2,22,23,24).
What are the key properties of [[(4-decyl-2-pyridinyl)amino]-phosphonomethyl]phosphonic acid?
[[(4-decyl-2-pyridinyl)amino]-phosphonomethyl]phosphonic acid has a molecular weight of 408.37 g/mol, XLogP of 3.82, 13 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(4-decyl-2-pyridinyl)amino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 135220945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).