12-phosphonododecylazanium chloride

C12H29ClNO3P — CID 121235701

IUPAC12-phosphonododecylazanium chloride
SMILES[Cl-].[NH3+]CCCCCCCCCCCCP(=O)(O)O
InChIInChI=1S/C12H28NO3P.ClH/c13-11-9-7-5-3-1-2-4-6-8-10-12-17(14,15)16;/h1-13H2,(H2,14,15,16);1H
InChIKeyYCIHZAPKEFUYRI-UHFFFAOYSA-N
MW301.80 g/mol
LogP-0.69
Rot. Bonds12

About 12-phosphonododecylazanium chloride

12-phosphonododecylazanium chloride (PubChem CID 121235701) has the molecular formula C12H29ClNO3P and a molecular weight of 301.80 g/mol. Its IUPAC name is 12-phosphonododecylazanium chloride.

Molecular Properties

Compound Name12-phosphonododecylazanium chloride
PubChem CID121235701
Molecular FormulaC12H29ClNO3P
Molecular Weight301.80 g/mol
Exact Mass301.16
IUPAC Name12-phosphonododecylazanium chloride
SMILES[Cl-].[NH3+]CCCCCCCCCCCCP(=O)(O)O
InChIInChI=1S/C12H28NO3P.ClH/c13-11-9-7-5-3-1-2-4-6-8-10-12-17(14,15)16;/h1-13H2,(H2,14,15,16);1H
InChIKeyYCIHZAPKEFUYRI-UHFFFAOYSA-N
XLogP-0.69
TPSA85.17 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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

5-phosphonopentylphosphonic acid
CID 2773804
19-bromononadecylphosphonic acid
CID 87687011
17-iodoheptadecylphosphonic acid
CID 87684337
24-sulfanyltetracosylphosphonic acid
CID 87685471
38-bromooctatriacontylphosphonic acid
CID 87683541
27-bromoheptacosylphosphonic acid
CID 87683484
11-bromoundecylphosphonic acid
CID 87683960
26-bromohexacosylphosphonic acid
CID 87681118
7-sulfanylheptylphosphonic acid
CID 87685663
hexylphosphonic acid;octylphosphonic acid
CID 155346901
5-bromopentylphosphonic acid
CID 22708594
10-iododecylphosphonic acid
CID 87686645

Frequently Asked Questions

What is the IUPAC name of 12-phosphonododecylazanium chloride?
The IUPAC name of 12-phosphonododecylazanium chloride (CID 121235701) is 12-phosphonododecylazanium chloride.
What is the SMILES notation for 12-phosphonododecylazanium chloride?
The canonical SMILES for 12-phosphonododecylazanium chloride is [Cl-].[NH3+]CCCCCCCCCCCCP(=O)(O)O.
What is the InChIKey of 12-phosphonododecylazanium chloride?
The InChIKey is YCIHZAPKEFUYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28NO3P.ClH/c13-11-9-7-5-3-1-2-4-6-8-10-12-17(14,15)16;/h1-13H2,(H2,14,15,16);1H.
What are the key properties of 12-phosphonododecylazanium chloride?
12-phosphonododecylazanium chloride has a molecular weight of 301.80 g/mol, XLogP of -0.69, 12 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phosphonododecylazanium chloride is sourced from PubChem (CID 121235701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).