(2E,4E)-4-bromo-2-methylhexa-2,4-dienal;ethane;N-methyl-2H-azepin-5-amine;methylsulfonylbenzene

C23H33BrN2O3S — CID 171102527

IUPAC(2E,4E)-4-bromo-2-methylhexa-2,4-dienal;ethane;N-methyl-2H-azepin-5-amine;methylsulfonylbenzene
SMILESC/C=C(Br)\C=C(/C)C=O.CC.CNC1=CC=NCC=C1.CS(=O)(=O)c1ccccc1
InChIInChI=1S/C7H9BrO.C7H10N2.C7H8O2S.C2H6/c1-3-7(8)4-6(2)5-9;1-8-7-3-2-5-9-6-4-7;1-10(8,9)7-5-3-2-4-6-7;1-2/h3-5H,1-2H3;2-4,6,8H,5H2,1H3;2-6H,1H3;1-2H3/b6-4+,7-3+;;;
InChIKeyCYWOSVIZGGMMRQ-GOVDDPTMSA-N
MW497.50 g/mol
LogP5.28
Rot. Bonds4

About (2E,4E)-4-bromo-2-methylhexa-2,4-dienal;ethane;N-methyl-2H-azepin-5-amine;methylsulfonylbenzene

(2E,4E)-4-bromo-2-methylhexa-2,4-dienal;ethane;N-methyl-2H-azepin-5-amine;methylsulfonylbenzene (PubChem CID 171102527) has the molecular formula C23H33BrN2O3S and a molecular weight of 497.50 g/mol. Its IUPAC name is (2E,4E)-4-bromo-2-methylhexa-2,4-dienal;ethane;N-methyl-2H-azepin-5-amine;methylsulfonylbenzene.

Molecular Properties

Compound Name(2E,4E)-4-bromo-2-methylhexa-2,4-dienal;ethane;N-methyl-2H-azepin-5-amine;methylsulfonylbenzene
PubChem CID171102527
Molecular FormulaC23H33BrN2O3S
Molecular Weight497.50 g/mol
Exact Mass496.14
IUPAC Name(2E,4E)-4-bromo-2-methylhexa-2,4-dienal;ethane;N-methyl-2H-azepin-5-amine;methylsulfonylbenzene
SMILESC/C=C(Br)\C=C(/C)C=O.CC.CNC1=CC=NCC=C1.CS(=O)(=O)c1ccccc1
InChIInChI=1S/C7H9BrO.C7H10N2.C7H8O2S.C2H6/c1-3-7(8)4-6(2)5-9;1-8-7-3-2-5-9-6-4-7;1-10(8,9)7-5-3-2-4-6-7;1-2/h3-5H,1-2H3;2-4,6,8H,5H2,1H3;2-6H,1H3;1-2H3/b6-4+,7-3+;;;
InChIKeyCYWOSVIZGGMMRQ-GOVDDPTMSA-N
XLogP5.28
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.50
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 143718879
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benzenesulfonylbenzene;ethane;methanol
CID 123145310
N-[2-(benzenesulfonamido)ethyl]-4-methylsulfonylbenzenesulfonamide
CID 166199176
ethane;methane;N-methylbenzenesulfonamide
CID 159487495
acetic acid;benzenesulfonic acid;methanesulfonic acid
CID 23154555
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CID 175318493
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CID 85377514

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-4-bromo-2-methylhexa-2,4-dienal;ethane;N-methyl-2H-azepin-5-amine;methylsulfonylbenzene?
The IUPAC name of (2E,4E)-4-bromo-2-methylhexa-2,4-dienal;ethane;N-methyl-2H-azepin-5-amine;methylsulfonylbenzene (CID 171102527) is (2E,4E)-4-bromo-2-methylhexa-2,4-dienal;ethane;N-methyl-2H-azepin-5-amine;methylsulfonylbenzene.
What is the SMILES notation for (2E,4E)-4-bromo-2-methylhexa-2,4-dienal;ethane;N-methyl-2H-azepin-5-amine;methylsulfonylbenzene?
The canonical SMILES for (2E,4E)-4-bromo-2-methylhexa-2,4-dienal;ethane;N-methyl-2H-azepin-5-amine;methylsulfonylbenzene is C/C=C(Br)\C=C(/C)C=O.CC.CNC1=CC=NCC=C1.CS(=O)(=O)c1ccccc1.
What is the InChIKey of (2E,4E)-4-bromo-2-methylhexa-2,4-dienal;ethane;N-methyl-2H-azepin-5-amine;methylsulfonylbenzene?
The InChIKey is CYWOSVIZGGMMRQ-GOVDDPTMSA-N. The full InChI is InChI=1S/C7H9BrO.C7H10N2.C7H8O2S.C2H6/c1-3-7(8)4-6(2)5-9;1-8-7-3-2-5-9-6-4-7;1-10(8,9)7-5-3-2-4-6-7;1-2/h3-5H,1-2H3;2-4,6,8H,5H2,1H3;2-6H,1H3;1-2H3/b6-4+,7-3+;;;.
What are the key properties of (2E,4E)-4-bromo-2-methylhexa-2,4-dienal;ethane;N-methyl-2H-azepin-5-amine;methylsulfonylbenzene?
(2E,4E)-4-bromo-2-methylhexa-2,4-dienal;ethane;N-methyl-2H-azepin-5-amine;methylsulfonylbenzene has a molecular weight of 497.50 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-bromo-2-methylhexa-2,4-dienal;ethane;N-methyl-2H-azepin-5-amine;methylsulfonylbenzene is sourced from PubChem (CID 171102527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).