benzene;cyclopropane;methylperoxymethane;12-methyltridecan-1-amine;N-(12-methyltridecyl)formamide;hexahydrate

C46H98N2O9 — CID 158486818

IUPACbenzene;cyclopropane;methylperoxymethane;12-methyltridecan-1-amine;N-(12-methyltridecyl)formamide;hexahydrate
SMILESC1CC1.CC(C)CCCCCCCCCCCN.CC(C)CCCCCCCCCCCNC=O.COOC.O.O.O.O.O.O.c1ccccc1.c1ccccc1
InChIInChI=1S/C15H31NO.C14H31N.2C6H6.C3H6.C2H6O2.6H2O/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-16-14-17;1-14(2)12-10-8-6-4-3-5-7-9-11-13-15;2*1-2-4-6-5-3-1;1-2-3-1;1-3-4-2;;;;;;/h14-15H,3-13H2,1-2H3,(H,16,17);14H,3-13,15H2,1-2H3;2*1-6H;1-3H2;1-2H3;6*1H2
InChIKeyOCRLITOJEZFIHS-UHFFFAOYSA-N
MW823.30 g/mol
LogP8.58
Rot. Bonds25

About benzene;cyclopropane;methylperoxymethane;12-methyltridecan-1-amine;N-(12-methyltridecyl)formamide;hexahydrate

benzene;cyclopropane;methylperoxymethane;12-methyltridecan-1-amine;N-(12-methyltridecyl)formamide;hexahydrate (PubChem CID 158486818) has the molecular formula C46H98N2O9 and a molecular weight of 823.30 g/mol. Its IUPAC name is benzene;cyclopropane;methylperoxymethane;12-methyltridecan-1-amine;N-(12-methyltridecyl)formamide;hexahydrate.

Molecular Properties

Compound Namebenzene;cyclopropane;methylperoxymethane;12-methyltridecan-1-amine;N-(12-methyltridecyl)formamide;hexahydrate
PubChem CID158486818
Molecular FormulaC46H98N2O9
Molecular Weight823.30 g/mol
Exact Mass822.73
IUPAC Namebenzene;cyclopropane;methylperoxymethane;12-methyltridecan-1-amine;N-(12-methyltridecyl)formamide;hexahydrate
SMILESC1CC1.CC(C)CCCCCCCCCCCN.CC(C)CCCCCCCCCCCNC=O.COOC.O.O.O.O.O.O.c1ccccc1.c1ccccc1
InChIInChI=1S/C15H31NO.C14H31N.2C6H6.C3H6.C2H6O2.6H2O/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-16-14-17;1-14(2)12-10-8-6-4-3-5-7-9-11-13-15;2*1-2-4-6-5-3-1;1-2-3-1;1-3-4-2;;;;;;/h14-15H,3-13H2,1-2H3,(H,16,17);14H,3-13,15H2,1-2H3;2*1-6H;1-3H2;1-2H3;6*1H2
InChIKeyOCRLITOJEZFIHS-UHFFFAOYSA-N
XLogP8.58
TPSA262.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.30
LogP ≤ 58.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzene;5-methylhexan-1-amine
CID 174722076
36-methylheptatriacontan-1-amine
CID 134324173
N-[3-(4-methylpentoxy)propyl]formamide
CID 167156422
18-methylnonadecan-1-amine;hydrochloride
CID 173047380
N-(3-aminopropyl)formamide;toluene
CID 162755810
N-(5-formamidohexyl)formamide
CID 154679922
3-methyl-N'-(7-methyloctyl)hexane-1,6-diamine
CID 107815689
10-methyl-N-(10-methylundecyl)undecan-1-amine
CID 22625170
11-methyl-N-(6-methylheptyl)dodecan-1-amine
CID 175343740
(Z)-20-methylhenicos-9-en-1-amine
CID 139899132
22-methyltricos-13-en-1-amine
CID 172998015
N'-[4-(3-methylbutoxy)butoxymethyl]octane-1,8-diamine
CID 156819608

Frequently Asked Questions

What is the IUPAC name of benzene;cyclopropane;methylperoxymethane;12-methyltridecan-1-amine;N-(12-methyltridecyl)formamide;hexahydrate?
The IUPAC name of benzene;cyclopropane;methylperoxymethane;12-methyltridecan-1-amine;N-(12-methyltridecyl)formamide;hexahydrate (CID 158486818) is benzene;cyclopropane;methylperoxymethane;12-methyltridecan-1-amine;N-(12-methyltridecyl)formamide;hexahydrate.
What is the SMILES notation for benzene;cyclopropane;methylperoxymethane;12-methyltridecan-1-amine;N-(12-methyltridecyl)formamide;hexahydrate?
The canonical SMILES for benzene;cyclopropane;methylperoxymethane;12-methyltridecan-1-amine;N-(12-methyltridecyl)formamide;hexahydrate is C1CC1.CC(C)CCCCCCCCCCCN.CC(C)CCCCCCCCCCCNC=O.COOC.O.O.O.O.O.O.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;cyclopropane;methylperoxymethane;12-methyltridecan-1-amine;N-(12-methyltridecyl)formamide;hexahydrate?
The InChIKey is OCRLITOJEZFIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO.C14H31N.2C6H6.C3H6.C2H6O2.6H2O/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-16-14-17;1-14(2)12-10-8-6-4-3-5-7-9-11-13-15;2*1-2-4-6-5-3-1;1-2-3-1;1-3-4-2;;;;;;/h14-15H,3-13H2,1-2H3,(H,16,17);14H,3-13,15H2,1-2H3;2*1-6H;1-3H2;1-2H3;6*1H2.
What are the key properties of benzene;cyclopropane;methylperoxymethane;12-methyltridecan-1-amine;N-(12-methyltridecyl)formamide;hexahydrate?
benzene;cyclopropane;methylperoxymethane;12-methyltridecan-1-amine;N-(12-methyltridecyl)formamide;hexahydrate has a molecular weight of 823.30 g/mol, XLogP of 8.58, 25 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;cyclopropane;methylperoxymethane;12-methyltridecan-1-amine;N-(12-methyltridecyl)formamide;hexahydrate is sourced from PubChem (CID 158486818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).