N-hydroxy-4-[9-(hydroxyamino)-9-propan-2-yliminononoxy]-N'-propan-2-ylbenzenecarboximidamide;dihydrobromide

C22H40Br2N4O3 — CID 155516271

IUPACN-hydroxy-4-[9-(hydroxyamino)-9-propan-2-yliminononoxy]-N'-propan-2-ylbenzenecarboximidamide;dihydrobromide
SMILESBr.Br.CC(C)/N=C(/CCCCCCCCOc1ccc(/C(=N/C(C)C)NO)cc1)NO
InChIInChI=1S/C22H38N4O3.2BrH/c1-17(2)23-21(25-27)11-9-7-5-6-8-10-16-29-20-14-12-19(13-15-20)22(26-28)24-18(3)4;;/h12-15,17-18,27-28H,5-11,16H2,1-4H3,(H,23,25)(H,24,26);2*1H
InChIKeyBVTBKYQHWIIERY-UHFFFAOYSA-N
MW568.40 g/mol
LogP5.87
Rot. Bonds13

About N-hydroxy-4-[9-(hydroxyamino)-9-propan-2-yliminononoxy]-N'-propan-2-ylbenzenecarboximidamide;dihydrobromide

N-hydroxy-4-[9-(hydroxyamino)-9-propan-2-yliminononoxy]-N'-propan-2-ylbenzenecarboximidamide;dihydrobromide (PubChem CID 155516271) has the molecular formula C22H40Br2N4O3 and a molecular weight of 568.40 g/mol. Its IUPAC name is N-hydroxy-4-[9-(hydroxyamino)-9-propan-2-yliminononoxy]-N'-propan-2-ylbenzenecarboximidamide;dihydrobromide.

Molecular Properties

Compound NameN-hydroxy-4-[9-(hydroxyamino)-9-propan-2-yliminononoxy]-N'-propan-2-ylbenzenecarboximidamide;dihydrobromide
PubChem CID155516271
Molecular FormulaC22H40Br2N4O3
Molecular Weight568.40 g/mol
Exact Mass566.15
IUPAC NameN-hydroxy-4-[9-(hydroxyamino)-9-propan-2-yliminononoxy]-N'-propan-2-ylbenzenecarboximidamide;dihydrobromide
SMILESBr.Br.CC(C)/N=C(/CCCCCCCCOc1ccc(/C(=N/C(C)C)NO)cc1)NO
InChIInChI=1S/C22H38N4O3.2BrH/c1-17(2)23-21(25-27)11-9-7-5-6-8-10-16-29-20-14-12-19(13-15-20)22(26-28)24-18(3)4;;/h12-15,17-18,27-28H,5-11,16H2,1-4H3,(H,23,25)(H,24,26);2*1H
InChIKeyBVTBKYQHWIIERY-UHFFFAOYSA-N
XLogP5.87
TPSA98.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.40
LogP ≤ 55.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(9-amino-9-propan-2-yliminononoxy)-N'-propan-2-ylbenzenecarboximidamide;dihydrochloride
CID 155558192
methyl 10-(4-nitrophenoxy)decanoate
CID 100972359
(NE)-N-[(10E)-1,10-bis(4-hexoxyphenyl)-10-hydroxyiminodecylidene]hydroxylamine
CID 5362368
4-[5-(4-hydroxyphenoxy)pentoxy]phenol
CID 20548963
1,2-bis(4-octadecoxyphenyl)ethane-1,2-dithiol
CID 101102634
1,2-bis(4-octoxyphenyl)ethane-1,2-dithiol
CID 101102640
2-amino-1-(4-decoxyphenyl)propan-1-one
CID 19897003
propan-2-yl 6-(4-nitrophenoxy)-2-oxohexanoate
CID 18370961
N-hydroxy-4-(11,11,11-trifluoroundecoxy)benzamide
CID 162621629
1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene
CID 177402609
4-[6-[3,5-bis[6-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]hexoxy]phenoxy]hexoxy]-N'-hydroxybenzenecarboximidamide;ethane
CID 142380100
4-hexoxy-N-[6-(hydroxyamino)-6-oxohexoxy]benzamide
CID 90681613

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[9-(hydroxyamino)-9-propan-2-yliminononoxy]-N'-propan-2-ylbenzenecarboximidamide;dihydrobromide?
The IUPAC name of N-hydroxy-4-[9-(hydroxyamino)-9-propan-2-yliminononoxy]-N'-propan-2-ylbenzenecarboximidamide;dihydrobromide (CID 155516271) is N-hydroxy-4-[9-(hydroxyamino)-9-propan-2-yliminononoxy]-N'-propan-2-ylbenzenecarboximidamide;dihydrobromide.
What is the SMILES notation for N-hydroxy-4-[9-(hydroxyamino)-9-propan-2-yliminononoxy]-N'-propan-2-ylbenzenecarboximidamide;dihydrobromide?
The canonical SMILES for N-hydroxy-4-[9-(hydroxyamino)-9-propan-2-yliminononoxy]-N'-propan-2-ylbenzenecarboximidamide;dihydrobromide is Br.Br.CC(C)/N=C(/CCCCCCCCOc1ccc(/C(=N/C(C)C)NO)cc1)NO.
What is the InChIKey of N-hydroxy-4-[9-(hydroxyamino)-9-propan-2-yliminononoxy]-N'-propan-2-ylbenzenecarboximidamide;dihydrobromide?
The InChIKey is BVTBKYQHWIIERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3.2BrH/c1-17(2)23-21(25-27)11-9-7-5-6-8-10-16-29-20-14-12-19(13-15-20)22(26-28)24-18(3)4;;/h12-15,17-18,27-28H,5-11,16H2,1-4H3,(H,23,25)(H,24,26);2*1H.
What are the key properties of N-hydroxy-4-[9-(hydroxyamino)-9-propan-2-yliminononoxy]-N'-propan-2-ylbenzenecarboximidamide;dihydrobromide?
N-hydroxy-4-[9-(hydroxyamino)-9-propan-2-yliminononoxy]-N'-propan-2-ylbenzenecarboximidamide;dihydrobromide has a molecular weight of 568.40 g/mol, XLogP of 5.87, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[9-(hydroxyamino)-9-propan-2-yliminononoxy]-N'-propan-2-ylbenzenecarboximidamide;dihydrobromide is sourced from PubChem (CID 155516271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).