3-(bromomethyl)heptane;1-tert-butyl-4-chlorobenzene;4-tert-butyl-1-chloro-2-nitrobenzene;5-tert-butyl-2-(2-ethylhexylsulfanyl)aniline;4-tert-butyl-1-(2-ethylhexylsulfanyl)-2-nitrobenzene;hydrazine;nitric acid;sulfuric acid

C64H109BrCl2N6O11S3 — CID 159564634

IUPAC3-(bromomethyl)heptane;1-tert-butyl-4-chlorobenzene;4-tert-butyl-1-chloro-2-nitrobenzene;5-tert-butyl-2-(2-ethylhexylsulfanyl)aniline;4-tert-butyl-1-(2-ethylhexylsulfanyl)-2-nitrobenzene;hydrazine;nitric acid;sulfuric acid
SMILESCC(C)(C)c1ccc(Cl)c([N+](=O)[O-])c1.CC(C)(C)c1ccc(Cl)cc1.CCCCC(CC)CBr.CCCCC(CC)CSc1ccc(C(C)(C)C)cc1N.CCCCC(CC)CSc1ccc(C(C)(C)C)cc1[N+](=O)[O-].NN.O=S(=O)(O)O.O=[N+]([O-])O
InChIInChI=1S/C18H29NO2S.C18H31NS.C10H12ClNO2.C10H13Cl.C8H17Br.H4N2.HNO3.H2O4S/c1-6-8-9-14(7-2)13-22-17-11-10-15(18(3,4)5)12-16(17)19(20)21;1-6-8-9-14(7-2)13-20-17-11-10-15(12-16(17)19)18(3,4)5;1-10(2,3)7-4-5-8(11)9(6-7)12(13)14;1-10(2,3)8-4-6-9(11)7-5-8;1-3-5-6-8(4-2)7-9;1-2;2-1(3)4;1-5(2,3)4/h10-12,14H,6-9,13H2,1-5H3;10-12,14H,6-9,13,19H2,1-5H3;4-6H,1-3H3;4-7H,1-3H3;8H,3-7H2,1-2H3;1-2H2;(H,2,3,4);(H2,1,2,3,4)
InChIKeyXZFZLMISLOJZLC-UHFFFAOYSA-N
MW1385.62 g/mol
LogP20.67
Rot. Bonds21

About 3-(bromomethyl)heptane;1-tert-butyl-4-chlorobenzene;4-tert-butyl-1-chloro-2-nitrobenzene;5-tert-butyl-2-(2-ethylhexylsulfanyl)aniline;4-tert-butyl-1-(2-ethylhexylsulfanyl)-2-nitrobenzene;hydrazine;nitric acid;sulfuric acid

3-(bromomethyl)heptane;1-tert-butyl-4-chlorobenzene;4-tert-butyl-1-chloro-2-nitrobenzene;5-tert-butyl-2-(2-ethylhexylsulfanyl)aniline;4-tert-butyl-1-(2-ethylhexylsulfanyl)-2-nitrobenzene;hydrazine;nitric acid;sulfuric acid (PubChem CID 159564634) has the molecular formula C64H109BrCl2N6O11S3 and a molecular weight of 1385.62 g/mol. Its IUPAC name is 3-(bromomethyl)heptane;1-tert-butyl-4-chlorobenzene;4-tert-butyl-1-chloro-2-nitrobenzene;5-tert-butyl-2-(2-ethylhexylsulfanyl)aniline;4-tert-butyl-1-(2-ethylhexylsulfanyl)-2-nitrobenzene;hydrazine;nitric acid;sulfuric acid.

Molecular Properties

Compound Name3-(bromomethyl)heptane;1-tert-butyl-4-chlorobenzene;4-tert-butyl-1-chloro-2-nitrobenzene;5-tert-butyl-2-(2-ethylhexylsulfanyl)aniline;4-tert-butyl-1-(2-ethylhexylsulfanyl)-2-nitrobenzene;hydrazine;nitric acid;sulfuric acid
PubChem CID159564634
Molecular FormulaC64H109BrCl2N6O11S3
Molecular Weight1385.62 g/mol
Exact Mass1382.59
IUPAC Name3-(bromomethyl)heptane;1-tert-butyl-4-chlorobenzene;4-tert-butyl-1-chloro-2-nitrobenzene;5-tert-butyl-2-(2-ethylhexylsulfanyl)aniline;4-tert-butyl-1-(2-ethylhexylsulfanyl)-2-nitrobenzene;hydrazine;nitric acid;sulfuric acid
SMILESCC(C)(C)c1ccc(Cl)c([N+](=O)[O-])c1.CC(C)(C)c1ccc(Cl)cc1.CCCCC(CC)CBr.CCCCC(CC)CSc1ccc(C(C)(C)C)cc1N.CCCCC(CC)CSc1ccc(C(C)(C)C)cc1[N+](=O)[O-].NN.O=S(=O)(O)O.O=[N+]([O-])O
InChIInChI=1S/C18H29NO2S.C18H31NS.C10H12ClNO2.C10H13Cl.C8H17Br.H4N2.HNO3.H2O4S/c1-6-8-9-14(7-2)13-22-17-11-10-15(18(3,4)5)12-16(17)19(20)21;1-6-8-9-14(7-2)13-20-17-11-10-15(12-16(17)19)18(3,4)5;1-10(2,3)7-4-5-8(11)9(6-7)12(13)14;1-10(2,3)8-4-6-9(11)7-5-8;1-3-5-6-8(4-2)7-9;1-2;2-1(3)4;1-5(2,3)4/h10-12,14H,6-9,13H2,1-5H3;10-12,14H,6-9,13,19H2,1-5H3;4-6H,1-3H3;4-7H,1-3H3;8H,3-7H2,1-2H3;1-2H2;(H,2,3,4);(H2,1,2,3,4)
InChIKeyXZFZLMISLOJZLC-UHFFFAOYSA-N
XLogP20.67
TPSA302.31 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001385.62
LogP ≤ 520.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(bromomethyl)heptane;1-tert-butyl-4-chlorobenzene;4-tert-butyl-1-chloro-2-nitrobenzene;5-tert-butyl-2-(2-ethylhexylsulfanyl)aniline;4-tert-butyl-1-(2-ethylhexylsulfanyl)-2-nitrobenzene;hydrazine;nitric acid;sulfuric acid with MolForge

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Related Compounds

5-tert-butyl-2-[(2R)-2-ethylhexyl]sulfanylaniline
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2-ethylhexyl 3-(4-acetyl-2-nitrophenyl)sulfanylpropanoate
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4-tert-butyl-1-(4-tert-butyl-2-nitrophenyl)sulfanyl-2-nitrobenzene
CID 141226067
(1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)butan-2-ol
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4,5-dichloro-N-(2-ethylhexyl)-2-nitroaniline
CID 107816572
N,N-dibutyl-5-chloro-2-nitrobenzenesulfonamide
CID 7574217
methyl 3-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-4-nitrobenzoate
CID 67015876
3-(4-chloro-3-nitrophenyl)butane-1,3-diol
CID 22751542
(1R)-1-(5-chloro-2-nitrophenyl)pentan-1-amine
CID 171206387
1-[2-(bromomethyl)pentylsulfonyl]-2-nitrobenzene
CID 65013335
4-[bis(2-ethylhexyl)amino]-N,N-bis(2-ethylhexyl)-3-nitrobenzenesulfonamide
CID 45049271

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)heptane;1-tert-butyl-4-chlorobenzene;4-tert-butyl-1-chloro-2-nitrobenzene;5-tert-butyl-2-(2-ethylhexylsulfanyl)aniline;4-tert-butyl-1-(2-ethylhexylsulfanyl)-2-nitrobenzene;hydrazine;nitric acid;sulfuric acid?
The IUPAC name of 3-(bromomethyl)heptane;1-tert-butyl-4-chlorobenzene;4-tert-butyl-1-chloro-2-nitrobenzene;5-tert-butyl-2-(2-ethylhexylsulfanyl)aniline;4-tert-butyl-1-(2-ethylhexylsulfanyl)-2-nitrobenzene;hydrazine;nitric acid;sulfuric acid (CID 159564634) is 3-(bromomethyl)heptane;1-tert-butyl-4-chlorobenzene;4-tert-butyl-1-chloro-2-nitrobenzene;5-tert-butyl-2-(2-ethylhexylsulfanyl)aniline;4-tert-butyl-1-(2-ethylhexylsulfanyl)-2-nitrobenzene;hydrazine;nitric acid;sulfuric acid.
What is the SMILES notation for 3-(bromomethyl)heptane;1-tert-butyl-4-chlorobenzene;4-tert-butyl-1-chloro-2-nitrobenzene;5-tert-butyl-2-(2-ethylhexylsulfanyl)aniline;4-tert-butyl-1-(2-ethylhexylsulfanyl)-2-nitrobenzene;hydrazine;nitric acid;sulfuric acid?
The canonical SMILES for 3-(bromomethyl)heptane;1-tert-butyl-4-chlorobenzene;4-tert-butyl-1-chloro-2-nitrobenzene;5-tert-butyl-2-(2-ethylhexylsulfanyl)aniline;4-tert-butyl-1-(2-ethylhexylsulfanyl)-2-nitrobenzene;hydrazine;nitric acid;sulfuric acid is CC(C)(C)c1ccc(Cl)c([N+](=O)[O-])c1.CC(C)(C)c1ccc(Cl)cc1.CCCCC(CC)CBr.CCCCC(CC)CSc1ccc(C(C)(C)C)cc1N.CCCCC(CC)CSc1ccc(C(C)(C)C)cc1[N+](=O)[O-].NN.O=S(=O)(O)O.O=[N+]([O-])O.
What is the InChIKey of 3-(bromomethyl)heptane;1-tert-butyl-4-chlorobenzene;4-tert-butyl-1-chloro-2-nitrobenzene;5-tert-butyl-2-(2-ethylhexylsulfanyl)aniline;4-tert-butyl-1-(2-ethylhexylsulfanyl)-2-nitrobenzene;hydrazine;nitric acid;sulfuric acid?
The InChIKey is XZFZLMISLOJZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2S.C18H31NS.C10H12ClNO2.C10H13Cl.C8H17Br.H4N2.HNO3.H2O4S/c1-6-8-9-14(7-2)13-22-17-11-10-15(18(3,4)5)12-16(17)19(20)21;1-6-8-9-14(7-2)13-20-17-11-10-15(12-16(17)19)18(3,4)5;1-10(2,3)7-4-5-8(11)9(6-7)12(13)14;1-10(2,3)8-4-6-9(11)7-5-8;1-3-5-6-8(4-2)7-9;1-2;2-1(3)4;1-5(2,3)4/h10-12,14H,6-9,13H2,1-5H3;10-12,14H,6-9,13,19H2,1-5H3;4-6H,1-3H3;4-7H,1-3H3;8H,3-7H2,1-2H3;1-2H2;(H,2,3,4);(H2,1,2,3,4).
What are the key properties of 3-(bromomethyl)heptane;1-tert-butyl-4-chlorobenzene;4-tert-butyl-1-chloro-2-nitrobenzene;5-tert-butyl-2-(2-ethylhexylsulfanyl)aniline;4-tert-butyl-1-(2-ethylhexylsulfanyl)-2-nitrobenzene;hydrazine;nitric acid;sulfuric acid?
3-(bromomethyl)heptane;1-tert-butyl-4-chlorobenzene;4-tert-butyl-1-chloro-2-nitrobenzene;5-tert-butyl-2-(2-ethylhexylsulfanyl)aniline;4-tert-butyl-1-(2-ethylhexylsulfanyl)-2-nitrobenzene;hydrazine;nitric acid;sulfuric acid has a molecular weight of 1385.62 g/mol, XLogP of 20.67, 21 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)heptane;1-tert-butyl-4-chlorobenzene;4-tert-butyl-1-chloro-2-nitrobenzene;5-tert-butyl-2-(2-ethylhexylsulfanyl)aniline;4-tert-butyl-1-(2-ethylhexylsulfanyl)-2-nitrobenzene;hydrazine;nitric acid;sulfuric acid is sourced from PubChem (CID 159564634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).