1-(azidomethyl)-3-methylbenzene;1-chloro-3-propan-2-ylbenzene;deuterium monohydride;bis(hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne);methane

C138H38ClN3 — CID 159542418

IUPAC1-(azidomethyl)-3-methylbenzene;1-chloro-3-propan-2-ylbenzene;deuterium monohydride;bis(hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne);methane
SMILESC.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)c1cccc(Cl)c1.Cc1cccc(CN=[N+]=[N-])c1.[H][2H]
InChIInChI=1S/2C60H6.C9H11Cl.C8H9N3.CH4.H2/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-7(2)8-4-3-5-9(10)6-8;1-7-3-2-4-8(5-7)6-10-11-9;;/h2*1-2H3;3-7H,1-2H3;2-5H,6H2,1H3;1H4;1H/i;;;;;1+1
InChIKeyMEJPVMLZDNROQR-PUQAOBSFSA-N
MW1774.30 g/mol
LogP9.40
Rot. Bonds3

About 1-(azidomethyl)-3-methylbenzene;1-chloro-3-propan-2-ylbenzene;deuterium monohydride;bis(hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne);methane

1-(azidomethyl)-3-methylbenzene;1-chloro-3-propan-2-ylbenzene;deuterium monohydride;bis(hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne);methane (PubChem CID 159542418) has the molecular formula C138H38ClN3 and a molecular weight of 1774.30 g/mol. Its IUPAC name is 1-(azidomethyl)-3-methylbenzene;1-chloro-3-propan-2-ylbenzene;deuterium monohydride;bis(hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne);methane.

Molecular Properties

Compound Name1-(azidomethyl)-3-methylbenzene;1-chloro-3-propan-2-ylbenzene;deuterium monohydride;bis(hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne);methane
PubChem CID159542418
Molecular FormulaC138H38ClN3
Molecular Weight1774.30 g/mol
Exact Mass1772.28
IUPAC Name1-(azidomethyl)-3-methylbenzene;1-chloro-3-propan-2-ylbenzene;deuterium monohydride;bis(hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne);methane
SMILESC.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)c1cccc(Cl)c1.Cc1cccc(CN=[N+]=[N-])c1.[H][2H]
InChIInChI=1S/2C60H6.C9H11Cl.C8H9N3.CH4.H2/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-7(2)8-4-3-5-9(10)6-8;1-7-3-2-4-8(5-7)6-10-11-9;;/h2*1-2H3;3-7H,1-2H3;2-5H,6H2,1H3;1H4;1H/i;;;;;1+1
InChIKeyMEJPVMLZDNROQR-PUQAOBSFSA-N
XLogP9.40
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms142
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001774.30
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(azidomethyl)-3-methylbenzene;1-chloro-3-propan-2-ylbenzene;deuterium monohydride;bis(hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne);methane with MolForge

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Related Compounds

1-(azidomethyl)-3-methylbenzene
CID 2736816
(1S)-2-azido-1-(3-chlorophenyl)ethanol
CID 59761679
1-(azidomethyl)-3-chlorobenzene;1-chloro-3-cyclopropylbenzene;ethane
CID 160642335
methane;1-methyl-3-propan-2-ylbenzene;prop-1-yne
CID 144521771
(1R)-N-[(3-chlorophenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 81363703
ethane;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene)
CID 158672688
2-(3-chlorophenyl)-N-methyl-3-(3-methylphenyl)propan-1-amine
CID 79442808
cumene;ethane;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene
CID 158230209
1-(3-chlorophenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 28664098
ethane;1-methyl-3-propan-2-ylbenzene
CID 142020139
1-(3-chlorophenyl)-N-[(3,5-dimethylphenyl)methyl]ethanamine
CID 54940014
2-[3-(azidomethyl)phenyl]ethanol
CID 117109153

Frequently Asked Questions

What is the IUPAC name of 1-(azidomethyl)-3-methylbenzene;1-chloro-3-propan-2-ylbenzene;deuterium monohydride;bis(hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne);methane?
The IUPAC name of 1-(azidomethyl)-3-methylbenzene;1-chloro-3-propan-2-ylbenzene;deuterium monohydride;bis(hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne);methane (CID 159542418) is 1-(azidomethyl)-3-methylbenzene;1-chloro-3-propan-2-ylbenzene;deuterium monohydride;bis(hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne);methane.
What is the SMILES notation for 1-(azidomethyl)-3-methylbenzene;1-chloro-3-propan-2-ylbenzene;deuterium monohydride;bis(hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne);methane?
The canonical SMILES for 1-(azidomethyl)-3-methylbenzene;1-chloro-3-propan-2-ylbenzene;deuterium monohydride;bis(hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne);methane is C.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)c1cccc(Cl)c1.Cc1cccc(CN=[N+]=[N-])c1.[H][2H].
What is the InChIKey of 1-(azidomethyl)-3-methylbenzene;1-chloro-3-propan-2-ylbenzene;deuterium monohydride;bis(hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne);methane?
The InChIKey is MEJPVMLZDNROQR-PUQAOBSFSA-N. The full InChI is InChI=1S/2C60H6.C9H11Cl.C8H9N3.CH4.H2/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-7(2)8-4-3-5-9(10)6-8;1-7-3-2-4-8(5-7)6-10-11-9;;/h2*1-2H3;3-7H,1-2H3;2-5H,6H2,1H3;1H4;1H/i;;;;;1+1.
What are the key properties of 1-(azidomethyl)-3-methylbenzene;1-chloro-3-propan-2-ylbenzene;deuterium monohydride;bis(hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne);methane?
1-(azidomethyl)-3-methylbenzene;1-chloro-3-propan-2-ylbenzene;deuterium monohydride;bis(hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne);methane has a molecular weight of 1774.30 g/mol, XLogP of 9.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azidomethyl)-3-methylbenzene;1-chloro-3-propan-2-ylbenzene;deuterium monohydride;bis(hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne);methane is sourced from PubChem (CID 159542418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).