N,N-dimethyl-2-[(3E,5E,7E)-6-methyl-7,8-diphenyldeca-1,3,5,7-tetraen-3-yl]oxyethanamine

C27H33NO — CID 118983500

IUPACN,N-dimethyl-2-[(3E,5E,7E)-6-methyl-7,8-diphenyldeca-1,3,5,7-tetraen-3-yl]oxyethanamine
SMILESC=C/C(=C\C=C(C)\C(=C(\CC)c1ccccc1)c1ccccc1)OCCN(C)C
InChIInChI=1S/C27H33NO/c1-6-25(29-21-20-28(4)5)19-18-22(3)27(24-16-12-9-13-17-24)26(7-2)23-14-10-8-11-15-23/h6,8-19H,1,7,20-21H2,2-5H3/b22-18+,25-19+,27-26+
InChIKeyBQHCAITXEAUBCM-DAENMUBUSA-N
MW387.57 g/mol
LogP6.60
Rot. Bonds10

About N,N-dimethyl-2-[(3E,5E,7E)-6-methyl-7,8-diphenyldeca-1,3,5,7-tetraen-3-yl]oxyethanamine

N,N-dimethyl-2-[(3E,5E,7E)-6-methyl-7,8-diphenyldeca-1,3,5,7-tetraen-3-yl]oxyethanamine (PubChem CID 118983500) has the molecular formula C27H33NO and a molecular weight of 387.57 g/mol. Its IUPAC name is N,N-dimethyl-2-[(3E,5E,7E)-6-methyl-7,8-diphenyldeca-1,3,5,7-tetraen-3-yl]oxyethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[(3E,5E,7E)-6-methyl-7,8-diphenyldeca-1,3,5,7-tetraen-3-yl]oxyethanamine
PubChem CID118983500
Molecular FormulaC27H33NO
Molecular Weight387.57 g/mol
Exact Mass387.26
IUPAC NameN,N-dimethyl-2-[(3E,5E,7E)-6-methyl-7,8-diphenyldeca-1,3,5,7-tetraen-3-yl]oxyethanamine
SMILESC=C/C(=C\C=C(C)\C(=C(\CC)c1ccccc1)c1ccccc1)OCCN(C)C
InChIInChI=1S/C27H33NO/c1-6-25(29-21-20-28(4)5)19-18-22(3)27(24-16-12-9-13-17-24)26(7-2)23-14-10-8-11-15-23/h6,8-19H,1,7,20-21H2,2-5H3/b22-18+,25-19+,27-26+
InChIKeyBQHCAITXEAUBCM-DAENMUBUSA-N
XLogP6.60
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.57
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(3E,5E,7E)-6-methyl-7,8-diphenyldeca-1,3,5,7-tetraen-3-yl]oxyethanamine?
The IUPAC name of N,N-dimethyl-2-[(3E,5E,7E)-6-methyl-7,8-diphenyldeca-1,3,5,7-tetraen-3-yl]oxyethanamine (CID 118983500) is N,N-dimethyl-2-[(3E,5E,7E)-6-methyl-7,8-diphenyldeca-1,3,5,7-tetraen-3-yl]oxyethanamine.
What is the SMILES notation for N,N-dimethyl-2-[(3E,5E,7E)-6-methyl-7,8-diphenyldeca-1,3,5,7-tetraen-3-yl]oxyethanamine?
The canonical SMILES for N,N-dimethyl-2-[(3E,5E,7E)-6-methyl-7,8-diphenyldeca-1,3,5,7-tetraen-3-yl]oxyethanamine is C=C/C(=C\C=C(C)\C(=C(\CC)c1ccccc1)c1ccccc1)OCCN(C)C.
What is the InChIKey of N,N-dimethyl-2-[(3E,5E,7E)-6-methyl-7,8-diphenyldeca-1,3,5,7-tetraen-3-yl]oxyethanamine?
The InChIKey is BQHCAITXEAUBCM-DAENMUBUSA-N. The full InChI is InChI=1S/C27H33NO/c1-6-25(29-21-20-28(4)5)19-18-22(3)27(24-16-12-9-13-17-24)26(7-2)23-14-10-8-11-15-23/h6,8-19H,1,7,20-21H2,2-5H3/b22-18+,25-19+,27-26+.
What are the key properties of N,N-dimethyl-2-[(3E,5E,7E)-6-methyl-7,8-diphenyldeca-1,3,5,7-tetraen-3-yl]oxyethanamine?
N,N-dimethyl-2-[(3E,5E,7E)-6-methyl-7,8-diphenyldeca-1,3,5,7-tetraen-3-yl]oxyethanamine has a molecular weight of 387.57 g/mol, XLogP of 6.60, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(3E,5E,7E)-6-methyl-7,8-diphenyldeca-1,3,5,7-tetraen-3-yl]oxyethanamine is sourced from PubChem (CID 118983500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).