carbanide;ethane;hydrogen peroxide;(11Z)-11-N-(3,4,4,5-tetramethylhexan-3-yl)-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine;tungsten

C28H46N3O2W- — CID 176713408

IUPACcarbanide;ethane;hydrogen peroxide;(11Z)-11-N-(3,4,4,5-tetramethylhexan-3-yl)-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine;tungsten
SMILESCC.CCC(C)(N/C1=C(\N)c2ccccc2NCc2ccccc21)C(C)(C)C(C)C.OO.[CH3-].[W]
InChIInChI=1S/C25H35N3.C2H6.CH3.H2O2.W/c1-7-25(6,24(4,5)17(2)3)28-23-19-13-9-8-12-18(19)16-27-21-15-11-10-14-20(21)22(23)26;1-2;;1-2;/h8-15,17,27-28H,7,16,26H2,1-6H3;1-2H3;1H3;1-2H;/q;;-1;;/b23-22-;;;;
InChIKeyDTBUUSWQQRQUEG-LOYNDDMJSA-N
MW640.54 g/mol
LogP7.33
Rot. Bonds5

About carbanide;ethane;hydrogen peroxide;(11Z)-11-N-(3,4,4,5-tetramethylhexan-3-yl)-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine;tungsten

carbanide;ethane;hydrogen peroxide;(11Z)-11-N-(3,4,4,5-tetramethylhexan-3-yl)-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine;tungsten (PubChem CID 176713408) has the molecular formula C28H46N3O2W- and a molecular weight of 640.54 g/mol. Its IUPAC name is carbanide;ethane;hydrogen peroxide;(11Z)-11-N-(3,4,4,5-tetramethylhexan-3-yl)-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine;tungsten.

Molecular Properties

Compound Namecarbanide;ethane;hydrogen peroxide;(11Z)-11-N-(3,4,4,5-tetramethylhexan-3-yl)-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine;tungsten
PubChem CID176713408
Molecular FormulaC28H46N3O2W-
Molecular Weight640.54 g/mol
Exact Mass640.31
IUPAC Namecarbanide;ethane;hydrogen peroxide;(11Z)-11-N-(3,4,4,5-tetramethylhexan-3-yl)-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine;tungsten
SMILESCC.CCC(C)(N/C1=C(\N)c2ccccc2NCc2ccccc21)C(C)(C)C(C)C.OO.[CH3-].[W]
InChIInChI=1S/C25H35N3.C2H6.CH3.H2O2.W/c1-7-25(6,24(4,5)17(2)3)28-23-19-13-9-8-12-18(19)16-27-21-15-11-10-14-20(21)22(23)26;1-2;;1-2;/h8-15,17,27-28H,7,16,26H2,1-6H3;1-2H3;1H3;1-2H;/q;;-1;;/b23-22-;;;;
InChIKeyDTBUUSWQQRQUEG-LOYNDDMJSA-N
XLogP7.33
TPSA90.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.54
LogP ≤ 57.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze carbanide;ethane;hydrogen peroxide;(11Z)-11-N-(3,4,4,5-tetramethylhexan-3-yl)-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine;tungsten with MolForge

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Related Compounds

(11Z)-11-N-(3,4,4,5-tetramethylhexan-3-yl)-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine
CID 176713409
ethane;(11Z)-11-N-methyl-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine
CID 155745422
(11Z)-12-N-phosphanyl-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine
CID 171086896
(11Z)-11-[amino(propan-2-yl)amino]-5,6-dihydrobenzo[c][1]benzazocin-12-amine
CID 167443973
(11Z)-11-[amino(methyl)amino]-5,6-dihydrobenzo[c][1]benzazocin-12-amine;ethane
CID 144590222
ethane;3-methylidene-1,2-dihydroisoindole
CID 178059907
3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaene
CID 167147282
2-(2,3-dihydro-1H-indol-2-yl)-3-methylbutan-2-ol
CID 65042828
3,4-di(propan-2-yl)-1,2-dihydroisoquinoline
CID 118583792
3,4-ditert-butyl-1,2-dihydroisoquinoline
CID 155403912
2,3-dihydro-1H-indole;ethanamine
CID 23296774
(2S)-N-(2-hydroxy-2-methylbutyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 65106564

Frequently Asked Questions

What is the IUPAC name of carbanide;ethane;hydrogen peroxide;(11Z)-11-N-(3,4,4,5-tetramethylhexan-3-yl)-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine;tungsten?
The IUPAC name of carbanide;ethane;hydrogen peroxide;(11Z)-11-N-(3,4,4,5-tetramethylhexan-3-yl)-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine;tungsten (CID 176713408) is carbanide;ethane;hydrogen peroxide;(11Z)-11-N-(3,4,4,5-tetramethylhexan-3-yl)-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine;tungsten.
What is the SMILES notation for carbanide;ethane;hydrogen peroxide;(11Z)-11-N-(3,4,4,5-tetramethylhexan-3-yl)-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine;tungsten?
The canonical SMILES for carbanide;ethane;hydrogen peroxide;(11Z)-11-N-(3,4,4,5-tetramethylhexan-3-yl)-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine;tungsten is CC.CCC(C)(N/C1=C(\N)c2ccccc2NCc2ccccc21)C(C)(C)C(C)C.OO.[CH3-].[W].
What is the InChIKey of carbanide;ethane;hydrogen peroxide;(11Z)-11-N-(3,4,4,5-tetramethylhexan-3-yl)-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine;tungsten?
The InChIKey is DTBUUSWQQRQUEG-LOYNDDMJSA-N. The full InChI is InChI=1S/C25H35N3.C2H6.CH3.H2O2.W/c1-7-25(6,24(4,5)17(2)3)28-23-19-13-9-8-12-18(19)16-27-21-15-11-10-14-20(21)22(23)26;1-2;;1-2;/h8-15,17,27-28H,7,16,26H2,1-6H3;1-2H3;1H3;1-2H;/q;;-1;;/b23-22-;;;;.
What are the key properties of carbanide;ethane;hydrogen peroxide;(11Z)-11-N-(3,4,4,5-tetramethylhexan-3-yl)-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine;tungsten?
carbanide;ethane;hydrogen peroxide;(11Z)-11-N-(3,4,4,5-tetramethylhexan-3-yl)-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine;tungsten has a molecular weight of 640.54 g/mol, XLogP of 7.33, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;ethane;hydrogen peroxide;(11Z)-11-N-(3,4,4,5-tetramethylhexan-3-yl)-5,6-dihydrobenzo[c][1]benzazocine-11,12-diamine;tungsten is sourced from PubChem (CID 176713408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).