(2S,3S,4R)-2-(2,4-dinitroanilino)octadecane-1,3,4-triol

C24H41N3O7 — CID 101258986

IUPAC(2S,3S,4R)-2-(2,4-dinitroanilino)octadecane-1,3,4-triol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C24H41N3O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23(29)24(30)21(18-28)25-20-16-15-19(26(31)32)17-22(20)27(33)34/h15-17,21,23-25,28-30H,2-14,18H2,1H3/t21-,23+,24-/m0/s1
InChIKeyLFHSVKDEXZDXJV-QTJGBDASSA-N
MW483.61 g/mol
LogP5.09
Rot. Bonds20

About (2S,3S,4R)-2-(2,4-dinitroanilino)octadecane-1,3,4-triol

(2S,3S,4R)-2-(2,4-dinitroanilino)octadecane-1,3,4-triol (PubChem CID 101258986) has the molecular formula C24H41N3O7 and a molecular weight of 483.61 g/mol. Its IUPAC name is (2S,3S,4R)-2-(2,4-dinitroanilino)octadecane-1,3,4-triol.

Molecular Properties

Compound Name(2S,3S,4R)-2-(2,4-dinitroanilino)octadecane-1,3,4-triol
PubChem CID101258986
Molecular FormulaC24H41N3O7
Molecular Weight483.61 g/mol
Exact Mass483.29
IUPAC Name(2S,3S,4R)-2-(2,4-dinitroanilino)octadecane-1,3,4-triol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C24H41N3O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23(29)24(30)21(18-28)25-20-16-15-19(26(31)32)17-22(20)27(33)34/h15-17,21,23-25,28-30H,2-14,18H2,1H3/t21-,23+,24-/m0/s1
InChIKeyLFHSVKDEXZDXJV-QTJGBDASSA-N
XLogP5.09
TPSA159.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dinitroanilino)-4-methylpentan-1-ol
CID 103696574
N-hexan-3-yl-2,4-dinitroaniline
CID 62045431
1,3,4-trihydroxyoctadecan-2-ylcarbamoyloxymethyl 4-nitrobenzoate
CID 142726260
4-(heptan-2-ylamino)-3-nitrophenol
CID 43750764
2,4-dinitro-N-[[(3R)-octan-3-yl]sulfanylmethyl]aniline
CID 129155907
4-methyl-2-nitro-N-nonan-2-ylaniline
CID 43718690
(1S)-6-[[(3R)-2-(2,4-dinitroanilino)-3-hydroxyoctadec-4-enyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 91474458
(1S)-6-[[(E,3R)-2-(2,4-dinitroanilino)-3-hydroxyoctadec-4-enyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol;sulfane
CID 161067863
4-chloro-2-nitro-N-octan-2-ylaniline
CID 43686347
2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-nitrobenzonitrile
CID 79246356
3-(2,4-dinitroanilino)-1-phenylbutan-2-ol
CID 133400322
N-[(2,4-dinitrophenyl)carbamothioyl]tetradecanamide
CID 151836057

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-2-(2,4-dinitroanilino)octadecane-1,3,4-triol?
The IUPAC name of (2S,3S,4R)-2-(2,4-dinitroanilino)octadecane-1,3,4-triol (CID 101258986) is (2S,3S,4R)-2-(2,4-dinitroanilino)octadecane-1,3,4-triol.
What is the SMILES notation for (2S,3S,4R)-2-(2,4-dinitroanilino)octadecane-1,3,4-triol?
The canonical SMILES for (2S,3S,4R)-2-(2,4-dinitroanilino)octadecane-1,3,4-triol is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (2S,3S,4R)-2-(2,4-dinitroanilino)octadecane-1,3,4-triol?
The InChIKey is LFHSVKDEXZDXJV-QTJGBDASSA-N. The full InChI is InChI=1S/C24H41N3O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23(29)24(30)21(18-28)25-20-16-15-19(26(31)32)17-22(20)27(33)34/h15-17,21,23-25,28-30H,2-14,18H2,1H3/t21-,23+,24-/m0/s1.
What are the key properties of (2S,3S,4R)-2-(2,4-dinitroanilino)octadecane-1,3,4-triol?
(2S,3S,4R)-2-(2,4-dinitroanilino)octadecane-1,3,4-triol has a molecular weight of 483.61 g/mol, XLogP of 5.09, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-2-(2,4-dinitroanilino)octadecane-1,3,4-triol is sourced from PubChem (CID 101258986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).