5-cyclohexylpentylbenzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate

C34H58N4O4 — CID 143381317

IUPAC5-cyclohexylpentylbenzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate
SMILESC/C=C\CCCC(=O)NCCCN1CCN(CCCO[N+](=O)[O-])CC1.c1ccc(CCCCCC2CCCCC2)cc1
InChIInChI=1S/C17H32N4O4.C17H26/c1-2-3-4-5-8-17(22)18-9-6-10-19-12-14-20(15-13-19)11-7-16-25-21(23)24;1-4-10-16(11-5-1)14-8-3-9-15-17-12-6-2-7-13-17/h2-3H,4-16H2,1H3,(H,18,22);1,4-5,10-11,17H,2-3,6-9,12-15H2/b3-2-;
InChIKeyIYBGBZJHPWIJAF-OLGQORCHSA-N
MW586.86 g/mol
LogP6.82
Rot. Bonds19

About 5-cyclohexylpentylbenzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate

5-cyclohexylpentylbenzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate (PubChem CID 143381317) has the molecular formula C34H58N4O4 and a molecular weight of 586.86 g/mol. Its IUPAC name is 5-cyclohexylpentylbenzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate.

Molecular Properties

Compound Name5-cyclohexylpentylbenzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate
PubChem CID143381317
Molecular FormulaC34H58N4O4
Molecular Weight586.86 g/mol
Exact Mass586.45
IUPAC Name5-cyclohexylpentylbenzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate
SMILESC/C=C\CCCC(=O)NCCCN1CCN(CCCO[N+](=O)[O-])CC1.c1ccc(CCCCCC2CCCCC2)cc1
InChIInChI=1S/C17H32N4O4.C17H26/c1-2-3-4-5-8-17(22)18-9-6-10-19-12-14-20(15-13-19)11-7-16-25-21(23)24;1-4-10-16(11-5-1)14-8-3-9-15-17-12-6-2-7-13-17/h2-3H,4-16H2,1H3,(H,18,22);1,4-5,10-11,17H,2-3,6-9,12-15H2/b3-2-;
InChIKeyIYBGBZJHPWIJAF-OLGQORCHSA-N
XLogP6.82
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.86
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

5-cyclopentylpentylbenzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate
CID 143381122
3-[1-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperidin-4-yl]propyl nitrate
CID 143381167
ethane;5-(2-methylcyclopentyl)pentylbenzene;2-[4-(3-nitrooxypropyl)piperazin-1-yl]ethyl (Z)-hept-5-enoate
CID 143078499
5-cyclopentylpentylbenzene;[3-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate
CID 143381220
5-cyclopentylpentylbenzene;[2-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate
CID 143381259
3-(6-nitrooxyhexanoylamino)propanoic acid;3-(5-phenylpentyl)cyclopentan-1-ol;propan-2-yl (Z)-hept-5-enoate;hydrate
CID 145162019
1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate;methanol
CID 143381377
4-cyclohexyl-N-[3-[4-[3-(4-cyclohexylbutanoylamino)propyl]piperazin-1-yl]propyl]butanamide
CID 70429171
1-cyclopentyldecan-3-one;2-[4-(3-nitrooxypropyl)piperazin-1-yl]ethyl (Z)-hept-5-enoate
CID 143078597
[(E)-1-cyclopentyl-5-phenylpent-1-en-3-yl] 6-nitrooxyhexanoate;(Z)-N-ethylhept-5-enamide
CID 164855443
3-[1-[3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]propyl]piperidin-4-yl]propyl nitrate
CID 91003716
3-phenylpropyl N-(3-cycloheptylpropyl)carbamate
CID 54329594

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexylpentylbenzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate?
The IUPAC name of 5-cyclohexylpentylbenzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate (CID 143381317) is 5-cyclohexylpentylbenzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate.
What is the SMILES notation for 5-cyclohexylpentylbenzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate?
The canonical SMILES for 5-cyclohexylpentylbenzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate is C/C=C\CCCC(=O)NCCCN1CCN(CCCO[N+](=O)[O-])CC1.c1ccc(CCCCCC2CCCCC2)cc1.
What is the InChIKey of 5-cyclohexylpentylbenzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate?
The InChIKey is IYBGBZJHPWIJAF-OLGQORCHSA-N. The full InChI is InChI=1S/C17H32N4O4.C17H26/c1-2-3-4-5-8-17(22)18-9-6-10-19-12-14-20(15-13-19)11-7-16-25-21(23)24;1-4-10-16(11-5-1)14-8-3-9-15-17-12-6-2-7-13-17/h2-3H,4-16H2,1H3,(H,18,22);1,4-5,10-11,17H,2-3,6-9,12-15H2/b3-2-;.
What are the key properties of 5-cyclohexylpentylbenzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate?
5-cyclohexylpentylbenzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate has a molecular weight of 586.86 g/mol, XLogP of 6.82, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexylpentylbenzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate is sourced from PubChem (CID 143381317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).