ethane;methanamine;(E)-3-[2-methyl-5-[(3E)-6-methyl-5-sulfanyloxyhepta-1,3,5-trien-3-yl]phenyl]pent-3-en-2-amine

C23H38N2OS — CID 144600244

IUPACethane;methanamine;(E)-3-[2-methyl-5-[(3E)-6-methyl-5-sulfanyloxyhepta-1,3,5-trien-3-yl]phenyl]pent-3-en-2-amine
SMILESC=C/C(=C\C(OS)=C(C)C)c1ccc(C)c(/C(=C\C)C(C)N)c1.CC.CN
InChIInChI=1S/C20H27NOS.C2H6.CH5N/c1-7-16(12-20(22-23)13(3)4)17-10-9-14(5)19(11-17)18(8-2)15(6)21;2*1-2/h7-12,15,23H,1,21H2,2-6H3;1-2H3;2H2,1H3/b16-12+,18-8-;;
InChIKeyWHQRPPICTTVAGQ-GZQPMSJUSA-N
MW390.64 g/mol
LogP6.07
Rot. Bonds6

About ethane;methanamine;(E)-3-[2-methyl-5-[(3E)-6-methyl-5-sulfanyloxyhepta-1,3,5-trien-3-yl]phenyl]pent-3-en-2-amine

ethane;methanamine;(E)-3-[2-methyl-5-[(3E)-6-methyl-5-sulfanyloxyhepta-1,3,5-trien-3-yl]phenyl]pent-3-en-2-amine (PubChem CID 144600244) has the molecular formula C23H38N2OS and a molecular weight of 390.64 g/mol. Its IUPAC name is ethane;methanamine;(E)-3-[2-methyl-5-[(3E)-6-methyl-5-sulfanyloxyhepta-1,3,5-trien-3-yl]phenyl]pent-3-en-2-amine.

Molecular Properties

Compound Nameethane;methanamine;(E)-3-[2-methyl-5-[(3E)-6-methyl-5-sulfanyloxyhepta-1,3,5-trien-3-yl]phenyl]pent-3-en-2-amine
PubChem CID144600244
Molecular FormulaC23H38N2OS
Molecular Weight390.64 g/mol
Exact Mass390.27
IUPAC Nameethane;methanamine;(E)-3-[2-methyl-5-[(3E)-6-methyl-5-sulfanyloxyhepta-1,3,5-trien-3-yl]phenyl]pent-3-en-2-amine
SMILESC=C/C(=C\C(OS)=C(C)C)c1ccc(C)c(/C(=C\C)C(C)N)c1.CC.CN
InChIInChI=1S/C20H27NOS.C2H6.CH5N/c1-7-16(12-20(22-23)13(3)4)17-10-9-14(5)19(11-17)18(8-2)15(6)21;2*1-2/h7-12,15,23H,1,21H2,2-6H3;1-2H3;2H2,1H3/b16-12+,18-8-;;
InChIKeyWHQRPPICTTVAGQ-GZQPMSJUSA-N
XLogP6.07
TPSA61.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.64
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;methanamine;(E)-3-[2-methyl-5-[(3E)-6-methyl-5-sulfanyloxyhepta-1,3,5-trien-3-yl]phenyl]pent-3-en-2-amine?
The IUPAC name of ethane;methanamine;(E)-3-[2-methyl-5-[(3E)-6-methyl-5-sulfanyloxyhepta-1,3,5-trien-3-yl]phenyl]pent-3-en-2-amine (CID 144600244) is ethane;methanamine;(E)-3-[2-methyl-5-[(3E)-6-methyl-5-sulfanyloxyhepta-1,3,5-trien-3-yl]phenyl]pent-3-en-2-amine.
What is the SMILES notation for ethane;methanamine;(E)-3-[2-methyl-5-[(3E)-6-methyl-5-sulfanyloxyhepta-1,3,5-trien-3-yl]phenyl]pent-3-en-2-amine?
The canonical SMILES for ethane;methanamine;(E)-3-[2-methyl-5-[(3E)-6-methyl-5-sulfanyloxyhepta-1,3,5-trien-3-yl]phenyl]pent-3-en-2-amine is C=C/C(=C\C(OS)=C(C)C)c1ccc(C)c(/C(=C\C)C(C)N)c1.CC.CN.
What is the InChIKey of ethane;methanamine;(E)-3-[2-methyl-5-[(3E)-6-methyl-5-sulfanyloxyhepta-1,3,5-trien-3-yl]phenyl]pent-3-en-2-amine?
The InChIKey is WHQRPPICTTVAGQ-GZQPMSJUSA-N. The full InChI is InChI=1S/C20H27NOS.C2H6.CH5N/c1-7-16(12-20(22-23)13(3)4)17-10-9-14(5)19(11-17)18(8-2)15(6)21;2*1-2/h7-12,15,23H,1,21H2,2-6H3;1-2H3;2H2,1H3/b16-12+,18-8-;;.
What are the key properties of ethane;methanamine;(E)-3-[2-methyl-5-[(3E)-6-methyl-5-sulfanyloxyhepta-1,3,5-trien-3-yl]phenyl]pent-3-en-2-amine?
ethane;methanamine;(E)-3-[2-methyl-5-[(3E)-6-methyl-5-sulfanyloxyhepta-1,3,5-trien-3-yl]phenyl]pent-3-en-2-amine has a molecular weight of 390.64 g/mol, XLogP of 6.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanamine;(E)-3-[2-methyl-5-[(3E)-6-methyl-5-sulfanyloxyhepta-1,3,5-trien-3-yl]phenyl]pent-3-en-2-amine is sourced from PubChem (CID 144600244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).