[1-[diphosphonomethyl(ethyl)amino]-1-phosphonopropyl]phosphonic acid;dodecan-1-amine

C18H46N2O12P4 — CID 89336493

IUPAC[1-[diphosphonomethyl(ethyl)amino]-1-phosphonopropyl]phosphonic acid;dodecan-1-amine
SMILESCCCCCCCCCCCCN.CCN(C(P(=O)(O)O)P(=O)(O)O)C(CC)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C12H27N.C6H19NO12P4/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-3-6(22(14,15)16,23(17,18)19)7(4-2)5(20(8,9)10)21(11,12)13/h2-13H2,1H3;5H,3-4H2,1-2H3,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)
InChIKeyABONUASLUUMQKH-UHFFFAOYSA-N
MW606.46 g/mol
LogP3.23
Rot. Bonds18

About [1-[diphosphonomethyl(ethyl)amino]-1-phosphonopropyl]phosphonic acid;dodecan-1-amine

[1-[diphosphonomethyl(ethyl)amino]-1-phosphonopropyl]phosphonic acid;dodecan-1-amine (PubChem CID 89336493) has the molecular formula C18H46N2O12P4 and a molecular weight of 606.46 g/mol. Its IUPAC name is [1-[diphosphonomethyl(ethyl)amino]-1-phosphonopropyl]phosphonic acid;dodecan-1-amine.

Molecular Properties

Compound Name[1-[diphosphonomethyl(ethyl)amino]-1-phosphonopropyl]phosphonic acid;dodecan-1-amine
PubChem CID89336493
Molecular FormulaC18H46N2O12P4
Molecular Weight606.46 g/mol
Exact Mass606.20
IUPAC Name[1-[diphosphonomethyl(ethyl)amino]-1-phosphonopropyl]phosphonic acid;dodecan-1-amine
SMILESCCCCCCCCCCCCN.CCN(C(P(=O)(O)O)P(=O)(O)O)C(CC)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C12H27N.C6H19NO12P4/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-3-6(22(14,15)16,23(17,18)19)7(4-2)5(20(8,9)10)21(11,12)13/h2-13H2,1H3;5H,3-4H2,1-2H3,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)
InChIKeyABONUASLUUMQKH-UHFFFAOYSA-N
XLogP3.23
TPSA259.38 Ų
H-Bond Donors9
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.46
LogP ≤ 53.23
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 106

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

azane;[1-[diphosphonomethyl(ethyl)amino]-1-phosphonopropyl]phosphonic acid
CID 89336510
tris(hexadecan-1-amine);phosphoric acid
CID 173300602
hexan-1-amine;phosphoric acid
CID 173003303
fluorophosphonic acid;pentan-1-amine
CID 174849485
6-aminohexyl hexadecyl hydrogen phosphate
CID 71341995
tris(dodecan-1-amine);trihydroxy(sulfanylidene)-λ5-phosphane
CID 175247763
tricalcium;octadecan-1-amine;diphosphate
CID 174663264
butyl hexyl hydrogen phosphate;dodecan-1-amine
CID 175403513
dodecan-1-amine;hydroxylamine
CID 175960605
butane-1,4-diamine;hexan-1-amine
CID 162097736
decan-1-amine;hexan-1-amine
CID 162216125
hexacosan-1-amine
CID 14550481

Frequently Asked Questions

What is the IUPAC name of [1-[diphosphonomethyl(ethyl)amino]-1-phosphonopropyl]phosphonic acid;dodecan-1-amine?
The IUPAC name of [1-[diphosphonomethyl(ethyl)amino]-1-phosphonopropyl]phosphonic acid;dodecan-1-amine (CID 89336493) is [1-[diphosphonomethyl(ethyl)amino]-1-phosphonopropyl]phosphonic acid;dodecan-1-amine.
What is the SMILES notation for [1-[diphosphonomethyl(ethyl)amino]-1-phosphonopropyl]phosphonic acid;dodecan-1-amine?
The canonical SMILES for [1-[diphosphonomethyl(ethyl)amino]-1-phosphonopropyl]phosphonic acid;dodecan-1-amine is CCCCCCCCCCCCN.CCN(C(P(=O)(O)O)P(=O)(O)O)C(CC)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [1-[diphosphonomethyl(ethyl)amino]-1-phosphonopropyl]phosphonic acid;dodecan-1-amine?
The InChIKey is ABONUASLUUMQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.C6H19NO12P4/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-3-6(22(14,15)16,23(17,18)19)7(4-2)5(20(8,9)10)21(11,12)13/h2-13H2,1H3;5H,3-4H2,1-2H3,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19).
What are the key properties of [1-[diphosphonomethyl(ethyl)amino]-1-phosphonopropyl]phosphonic acid;dodecan-1-amine?
[1-[diphosphonomethyl(ethyl)amino]-1-phosphonopropyl]phosphonic acid;dodecan-1-amine has a molecular weight of 606.46 g/mol, XLogP of 3.23, 18 rotatable bonds, 9 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[diphosphonomethyl(ethyl)amino]-1-phosphonopropyl]phosphonic acid;dodecan-1-amine is sourced from PubChem (CID 89336493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).