ethane;ethanethial;1-[(2Z,5E,7Z)-4-ethyl-5-methylnona-2,5,7-trien-3-yl]-2-methylbenzene;methanamine

C24H41NS — CID 142305255

IUPACethane;ethanethial;1-[(2Z,5E,7Z)-4-ethyl-5-methylnona-2,5,7-trien-3-yl]-2-methylbenzene;methanamine
SMILESC/C=C\C=C(/C)C(CC)/C(=C/C)c1ccccc1C.CC.CC=S.CN
InChIInChI=1S/C19H26.C2H4S.C2H6.CH5N/c1-6-9-12-15(4)17(7-2)18(8-3)19-14-11-10-13-16(19)5;1-2-3;2*1-2/h6,8-14,17H,7H2,1-5H3;2H,1H3;1-2H3;2H2,1H3/b9-6-,15-12+,18-8-;;;
InChIKeyQCQLZXCBAPYXIY-OQEYFCSZSA-N
MW375.67 g/mol
LogP7.55
Rot. Bonds5

About ethane;ethanethial;1-[(2Z,5E,7Z)-4-ethyl-5-methylnona-2,5,7-trien-3-yl]-2-methylbenzene;methanamine

ethane;ethanethial;1-[(2Z,5E,7Z)-4-ethyl-5-methylnona-2,5,7-trien-3-yl]-2-methylbenzene;methanamine (PubChem CID 142305255) has the molecular formula C24H41NS and a molecular weight of 375.67 g/mol. Its IUPAC name is ethane;ethanethial;1-[(2Z,5E,7Z)-4-ethyl-5-methylnona-2,5,7-trien-3-yl]-2-methylbenzene;methanamine.

Molecular Properties

Compound Nameethane;ethanethial;1-[(2Z,5E,7Z)-4-ethyl-5-methylnona-2,5,7-trien-3-yl]-2-methylbenzene;methanamine
PubChem CID142305255
Molecular FormulaC24H41NS
Molecular Weight375.67 g/mol
Exact Mass375.30
IUPAC Nameethane;ethanethial;1-[(2Z,5E,7Z)-4-ethyl-5-methylnona-2,5,7-trien-3-yl]-2-methylbenzene;methanamine
SMILESC/C=C\C=C(/C)C(CC)/C(=C/C)c1ccccc1C.CC.CC=S.CN
InChIInChI=1S/C19H26.C2H4S.C2H6.CH5N/c1-6-9-12-15(4)17(7-2)18(8-3)19-14-11-10-13-16(19)5;1-2-3;2*1-2/h6,8-14,17H,7H2,1-5H3;2H,1H3;1-2H3;2H2,1H3/b9-6-,15-12+,18-8-;;;
InChIKeyQCQLZXCBAPYXIY-OQEYFCSZSA-N
XLogP7.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.67
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;ethanethial;1-[(2Z,5E,7Z)-4-ethyl-5-methylnona-2,5,7-trien-3-yl]-2-methylbenzene;methanamine?
The IUPAC name of ethane;ethanethial;1-[(2Z,5E,7Z)-4-ethyl-5-methylnona-2,5,7-trien-3-yl]-2-methylbenzene;methanamine (CID 142305255) is ethane;ethanethial;1-[(2Z,5E,7Z)-4-ethyl-5-methylnona-2,5,7-trien-3-yl]-2-methylbenzene;methanamine.
What is the SMILES notation for ethane;ethanethial;1-[(2Z,5E,7Z)-4-ethyl-5-methylnona-2,5,7-trien-3-yl]-2-methylbenzene;methanamine?
The canonical SMILES for ethane;ethanethial;1-[(2Z,5E,7Z)-4-ethyl-5-methylnona-2,5,7-trien-3-yl]-2-methylbenzene;methanamine is C/C=C\C=C(/C)C(CC)/C(=C/C)c1ccccc1C.CC.CC=S.CN.
What is the InChIKey of ethane;ethanethial;1-[(2Z,5E,7Z)-4-ethyl-5-methylnona-2,5,7-trien-3-yl]-2-methylbenzene;methanamine?
The InChIKey is QCQLZXCBAPYXIY-OQEYFCSZSA-N. The full InChI is InChI=1S/C19H26.C2H4S.C2H6.CH5N/c1-6-9-12-15(4)17(7-2)18(8-3)19-14-11-10-13-16(19)5;1-2-3;2*1-2/h6,8-14,17H,7H2,1-5H3;2H,1H3;1-2H3;2H2,1H3/b9-6-,15-12+,18-8-;;;.
What are the key properties of ethane;ethanethial;1-[(2Z,5E,7Z)-4-ethyl-5-methylnona-2,5,7-trien-3-yl]-2-methylbenzene;methanamine?
ethane;ethanethial;1-[(2Z,5E,7Z)-4-ethyl-5-methylnona-2,5,7-trien-3-yl]-2-methylbenzene;methanamine has a molecular weight of 375.67 g/mol, XLogP of 7.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethanethial;1-[(2Z,5E,7Z)-4-ethyl-5-methylnona-2,5,7-trien-3-yl]-2-methylbenzene;methanamine is sourced from PubChem (CID 142305255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).