4-[2-[3-[2-[4-(diethylamino)phenyl]heptan-2-yl]phenyl]heptan-2-yl]-N-ethyl-N-methylaniline

C39H58N2 — CID 121386959

IUPAC4-[2-[3-[2-[4-(diethylamino)phenyl]heptan-2-yl]phenyl]heptan-2-yl]-N-ethyl-N-methylaniline
SMILESCCCCCC(C)(c1ccc(N(C)CC)cc1)c1cccc(C(C)(CCCCC)c2ccc(N(CC)CC)cc2)c1
InChIInChI=1S/C39H58N2/c1-9-14-16-29-38(6,32-21-25-36(26-22-32)40(8)11-3)34-19-18-20-35(31-34)39(7,30-17-15-10-2)33-23-27-37(28-24-33)41(12-4)13-5/h18-28,31H,9-17,29-30H2,1-8H3
InChIKeyMSAPZPCMXPNJJL-UHFFFAOYSA-N
MW554.91 g/mol
LogP10.76
Rot. Bonds17

About 4-[2-[3-[2-[4-(diethylamino)phenyl]heptan-2-yl]phenyl]heptan-2-yl]-N-ethyl-N-methylaniline

4-[2-[3-[2-[4-(diethylamino)phenyl]heptan-2-yl]phenyl]heptan-2-yl]-N-ethyl-N-methylaniline (PubChem CID 121386959) has the molecular formula C39H58N2 and a molecular weight of 554.91 g/mol. Its IUPAC name is 4-[2-[3-[2-[4-(diethylamino)phenyl]heptan-2-yl]phenyl]heptan-2-yl]-N-ethyl-N-methylaniline.

Molecular Properties

Compound Name4-[2-[3-[2-[4-(diethylamino)phenyl]heptan-2-yl]phenyl]heptan-2-yl]-N-ethyl-N-methylaniline
PubChem CID121386959
Molecular FormulaC39H58N2
Molecular Weight554.91 g/mol
Exact Mass554.46
IUPAC Name4-[2-[3-[2-[4-(diethylamino)phenyl]heptan-2-yl]phenyl]heptan-2-yl]-N-ethyl-N-methylaniline
SMILESCCCCCC(C)(c1ccc(N(C)CC)cc1)c1cccc(C(C)(CCCCC)c2ccc(N(CC)CC)cc2)c1
InChIInChI=1S/C39H58N2/c1-9-14-16-29-38(6,32-21-25-36(26-22-32)40(8)11-3)34-19-18-20-35(31-34)39(7,30-17-15-10-2)33-23-27-37(28-24-33)41(12-4)13-5/h18-28,31H,9-17,29-30H2,1-8H3
InChIKeyMSAPZPCMXPNJJL-UHFFFAOYSA-N
XLogP10.76
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.91
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[2-[4-(diethylamino)phenyl]heptan-2-yl]phenyl]heptan-2-yl]-N-ethyl-N-methylaniline?
The IUPAC name of 4-[2-[3-[2-[4-(diethylamino)phenyl]heptan-2-yl]phenyl]heptan-2-yl]-N-ethyl-N-methylaniline (CID 121386959) is 4-[2-[3-[2-[4-(diethylamino)phenyl]heptan-2-yl]phenyl]heptan-2-yl]-N-ethyl-N-methylaniline.
What is the SMILES notation for 4-[2-[3-[2-[4-(diethylamino)phenyl]heptan-2-yl]phenyl]heptan-2-yl]-N-ethyl-N-methylaniline?
The canonical SMILES for 4-[2-[3-[2-[4-(diethylamino)phenyl]heptan-2-yl]phenyl]heptan-2-yl]-N-ethyl-N-methylaniline is CCCCCC(C)(c1ccc(N(C)CC)cc1)c1cccc(C(C)(CCCCC)c2ccc(N(CC)CC)cc2)c1.
What is the InChIKey of 4-[2-[3-[2-[4-(diethylamino)phenyl]heptan-2-yl]phenyl]heptan-2-yl]-N-ethyl-N-methylaniline?
The InChIKey is MSAPZPCMXPNJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58N2/c1-9-14-16-29-38(6,32-21-25-36(26-22-32)40(8)11-3)34-19-18-20-35(31-34)39(7,30-17-15-10-2)33-23-27-37(28-24-33)41(12-4)13-5/h18-28,31H,9-17,29-30H2,1-8H3.
What are the key properties of 4-[2-[3-[2-[4-(diethylamino)phenyl]heptan-2-yl]phenyl]heptan-2-yl]-N-ethyl-N-methylaniline?
4-[2-[3-[2-[4-(diethylamino)phenyl]heptan-2-yl]phenyl]heptan-2-yl]-N-ethyl-N-methylaniline has a molecular weight of 554.91 g/mol, XLogP of 10.76, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[2-[4-(diethylamino)phenyl]heptan-2-yl]phenyl]heptan-2-yl]-N-ethyl-N-methylaniline is sourced from PubChem (CID 121386959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).