6-(4-azido-2-nitroanilino)-N-(7,18-dicyclopentyl-5-tricyclo[11.9.0.02,12]docosanyl)hexanamide

C44H70N6O3 — CID 54326596

IUPAC6-(4-azido-2-nitroanilino)-N-(7,18-dicyclopentyl-5-tricyclo[11.9.0.02,12]docosanyl)hexanamide
SMILES[N-]=[N+]=Nc1ccc(NCCCCCC(=O)NC2CCC3C4CCCCC(C5CCCC5)CCCCC4C3CCCCC(C3CCCC3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C44H70N6O3/c45-49-48-37-26-28-42(43(31-37)50(52)53)46-29-13-1-2-24-44(51)47-36-25-27-41-39-22-11-8-17-33(32-14-3-4-15-32)16-7-10-21-38(39)40(41)23-12-9-20-35(30-36)34-18-5-6-19-34/h26,28,31-36,38-41,46H,1-25,27,29-30H2,(H,47,51)
InChIKeySVJRJVNAKUDSBF-UHFFFAOYSA-N
MW731.08 g/mol
LogP12.96
Rot. Bonds12

About 6-(4-azido-2-nitroanilino)-N-(7,18-dicyclopentyl-5-tricyclo[11.9.0.02,12]docosanyl)hexanamide

6-(4-azido-2-nitroanilino)-N-(7,18-dicyclopentyl-5-tricyclo[11.9.0.02,12]docosanyl)hexanamide (PubChem CID 54326596) has the molecular formula C44H70N6O3 and a molecular weight of 731.08 g/mol. Its IUPAC name is 6-(4-azido-2-nitroanilino)-N-(7,18-dicyclopentyl-5-tricyclo[11.9.0.02,12]docosanyl)hexanamide.

Molecular Properties

Compound Name6-(4-azido-2-nitroanilino)-N-(7,18-dicyclopentyl-5-tricyclo[11.9.0.02,12]docosanyl)hexanamide
PubChem CID54326596
Molecular FormulaC44H70N6O3
Molecular Weight731.08 g/mol
Exact Mass730.55
IUPAC Name6-(4-azido-2-nitroanilino)-N-(7,18-dicyclopentyl-5-tricyclo[11.9.0.02,12]docosanyl)hexanamide
SMILES[N-]=[N+]=Nc1ccc(NCCCCCC(=O)NC2CCC3C4CCCCC(C5CCCC5)CCCCC4C3CCCCC(C3CCCC3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C44H70N6O3/c45-49-48-37-26-28-42(43(31-37)50(52)53)46-29-13-1-2-24-44(51)47-36-25-27-41-39-22-11-8-17-33(32-14-3-4-15-32)16-7-10-21-38(39)40(41)23-12-9-20-35(30-36)34-18-5-6-19-34/h26,28,31-36,38-41,46H,1-25,27,29-30H2,(H,47,51)
InChIKeySVJRJVNAKUDSBF-UHFFFAOYSA-N
XLogP12.96
TPSA133.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.08
LogP ≤ 512.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4R,5S)-1-[6-(4-azido-2-nitroanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 23582363
N'-acridin-9-yl-N-(4-azido-2-nitrophenyl)hexane-1,6-diamine
CID 3036564
2-(4-azido-2-nitroanilino)ethyl N-(2-oxoethyl)carbamate
CID 171595365
N-[2-(2-aminoethoxy)ethyl]-4-azido-2-nitroaniline
CID 20752290
N-cyclopropyl-4-[(3-nitro-4-pyridinyl)amino]butanamide
CID 78920193
N-cyclohexyl-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 51254591
N-[3-[3-(4-azido-2-nitroanilino)propyl-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]amino]propyl]formamide
CID 176786826
(2R,3R,4R,5S)-1-[6-(4-azido-2-nitroanilino)-3,4-dihydroxyhexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 175895889
N-[2-(2-aminoethylsulfanylsulfonyl)ethyl]-4-azido-2-nitroaniline
CID 118467419
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone
CID 9489586
3-[(4-azido-2-nitroanilino)methyl]benzaldehyde
CID 176786733
4-(2-methoxyethylamino)-N-(4-methylcyclohexyl)-3-nitrobenzamide
CID 51255159

Frequently Asked Questions

What is the IUPAC name of 6-(4-azido-2-nitroanilino)-N-(7,18-dicyclopentyl-5-tricyclo[11.9.0.02,12]docosanyl)hexanamide?
The IUPAC name of 6-(4-azido-2-nitroanilino)-N-(7,18-dicyclopentyl-5-tricyclo[11.9.0.02,12]docosanyl)hexanamide (CID 54326596) is 6-(4-azido-2-nitroanilino)-N-(7,18-dicyclopentyl-5-tricyclo[11.9.0.02,12]docosanyl)hexanamide.
What is the SMILES notation for 6-(4-azido-2-nitroanilino)-N-(7,18-dicyclopentyl-5-tricyclo[11.9.0.02,12]docosanyl)hexanamide?
The canonical SMILES for 6-(4-azido-2-nitroanilino)-N-(7,18-dicyclopentyl-5-tricyclo[11.9.0.02,12]docosanyl)hexanamide is [N-]=[N+]=Nc1ccc(NCCCCCC(=O)NC2CCC3C4CCCCC(C5CCCC5)CCCCC4C3CCCCC(C3CCCC3)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 6-(4-azido-2-nitroanilino)-N-(7,18-dicyclopentyl-5-tricyclo[11.9.0.02,12]docosanyl)hexanamide?
The InChIKey is SVJRJVNAKUDSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H70N6O3/c45-49-48-37-26-28-42(43(31-37)50(52)53)46-29-13-1-2-24-44(51)47-36-25-27-41-39-22-11-8-17-33(32-14-3-4-15-32)16-7-10-21-38(39)40(41)23-12-9-20-35(30-36)34-18-5-6-19-34/h26,28,31-36,38-41,46H,1-25,27,29-30H2,(H,47,51).
What are the key properties of 6-(4-azido-2-nitroanilino)-N-(7,18-dicyclopentyl-5-tricyclo[11.9.0.02,12]docosanyl)hexanamide?
6-(4-azido-2-nitroanilino)-N-(7,18-dicyclopentyl-5-tricyclo[11.9.0.02,12]docosanyl)hexanamide has a molecular weight of 731.08 g/mol, XLogP of 12.96, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-azido-2-nitroanilino)-N-(7,18-dicyclopentyl-5-tricyclo[11.9.0.02,12]docosanyl)hexanamide is sourced from PubChem (CID 54326596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).