[2-amino-3-hydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propoxy]-trihydroxyphosphanium

C21H37NO5P+ — CID 70846424

IUPAC[2-amino-3-hydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propoxy]-trihydroxyphosphanium
SMILESCCCCCCCCc1ccc2c(c1)CC[C@@H](C(N)(CO)CO[P+](O)(O)O)C2
InChIInChI=1S/C21H37NO5P/c1-2-3-4-5-6-7-8-17-9-10-19-14-20(12-11-18(19)13-17)21(22,15-23)16-27-28(24,25)26/h9-10,13,20,23-26H,2-8,11-12,14-16,22H2,1H3/q+1/t20-,21?/m1/s1
InChIKeyBFIWKNFKPPTOAW-VQCQRNETSA-N
MW414.50 g/mol
LogP3.06
Rot. Bonds12

About [2-amino-3-hydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propoxy]-trihydroxyphosphanium

[2-amino-3-hydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propoxy]-trihydroxyphosphanium (PubChem CID 70846424) has the molecular formula C21H37NO5P+ and a molecular weight of 414.50 g/mol. Its IUPAC name is [2-amino-3-hydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propoxy]-trihydroxyphosphanium.

Molecular Properties

Compound Name[2-amino-3-hydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propoxy]-trihydroxyphosphanium
PubChem CID70846424
Molecular FormulaC21H37NO5P+
Molecular Weight414.50 g/mol
Exact Mass414.24
IUPAC Name[2-amino-3-hydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propoxy]-trihydroxyphosphanium
SMILESCCCCCCCCc1ccc2c(c1)CC[C@@H](C(N)(CO)CO[P+](O)(O)O)C2
InChIInChI=1S/C21H37NO5P/c1-2-3-4-5-6-7-8-17-9-10-19-14-20(12-11-18(19)13-17)21(22,15-23)16-27-28(24,25)26/h9-10,13,20,23-26H,2-8,11-12,14-16,22H2,1H3/q+1/t20-,21?/m1/s1
InChIKeyBFIWKNFKPPTOAW-VQCQRNETSA-N
XLogP3.06
TPSA116.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-amino-3-hydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propoxy]-trihydroxyphosphanium with MolForge

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Related Compounds

(2S)-2-amino-2-[(7S)-3-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]propan-1-ol
CID 71098235
2-amino-2-(2-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propan-1-ol
CID 25018299
[(2S)-2-amino-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propyl] dihydrogen phosphate
CID 25192006
N-[1,3-dihydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propan-2-yl]acetamide
CID 98052612
2-amino-2-(2-heptoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propane-1,3-diol
CID 25018295
diethyl 2-acetamido-2-[(2S)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanedioate
CID 98052609
2-amino-2-[6-(2-butoxyethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]propane-1,3-diol
CID 24877337
(2S)-2-amino-2-[(2R)-6-heptoxy-1,2,3,4-tetrahydronaphthalen-2-yl]propan-1-ol
CID 71030338
2-[(2-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]propane-1,3-diol
CID 67046349
2-amino-2-[(2R)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]propane-1,3-diol
CID 129386578
2-[(2S)-6-heptoxy-1,2,3,4-tetrahydronaphthalen-2-yl]propan-2-amine
CID 71030229
2-[(6R,8aR)-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-pentyl-1,2,3,4-tetrahydronaphthalene
CID 20808644

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-hydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propoxy]-trihydroxyphosphanium?
The IUPAC name of [2-amino-3-hydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propoxy]-trihydroxyphosphanium (CID 70846424) is [2-amino-3-hydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propoxy]-trihydroxyphosphanium.
What is the SMILES notation for [2-amino-3-hydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propoxy]-trihydroxyphosphanium?
The canonical SMILES for [2-amino-3-hydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propoxy]-trihydroxyphosphanium is CCCCCCCCc1ccc2c(c1)CC[C@@H](C(N)(CO)CO[P+](O)(O)O)C2.
What is the InChIKey of [2-amino-3-hydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propoxy]-trihydroxyphosphanium?
The InChIKey is BFIWKNFKPPTOAW-VQCQRNETSA-N. The full InChI is InChI=1S/C21H37NO5P/c1-2-3-4-5-6-7-8-17-9-10-19-14-20(12-11-18(19)13-17)21(22,15-23)16-27-28(24,25)26/h9-10,13,20,23-26H,2-8,11-12,14-16,22H2,1H3/q+1/t20-,21?/m1/s1.
What are the key properties of [2-amino-3-hydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propoxy]-trihydroxyphosphanium?
[2-amino-3-hydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propoxy]-trihydroxyphosphanium has a molecular weight of 414.50 g/mol, XLogP of 3.06, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-hydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propoxy]-trihydroxyphosphanium is sourced from PubChem (CID 70846424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).