N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;N-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine;hydrochloride

C48H79ClF3N5 — CID 121437258

IUPACN-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;N-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine;hydrochloride
SMILESCCCCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1.CCNC(C)Cc1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C36H62N4.C12H16F3N.ClH/c1-3-5-7-9-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-10-8-6-4-2;1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15;/h23-26,31-34H,3-22,27-30H2,1-2H3;4-6,8-9,16H,3,7H2,1-2H3;1H
InChIKeyNZIKMJIHECPKFK-UHFFFAOYSA-N
MW818.64 g/mol
LogP13.30
Rot. Bonds29

About N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;N-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine;hydrochloride

N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;N-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine;hydrochloride (PubChem CID 121437258) has the molecular formula C48H79ClF3N5 and a molecular weight of 818.64 g/mol. Its IUPAC name is N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;N-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine;hydrochloride.

Molecular Properties

Compound NameN-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;N-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine;hydrochloride
PubChem CID121437258
Molecular FormulaC48H79ClF3N5
Molecular Weight818.64 g/mol
Exact Mass817.60
IUPAC NameN-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;N-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine;hydrochloride
SMILESCCCCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1.CCNC(C)Cc1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C36H62N4.C12H16F3N.ClH/c1-3-5-7-9-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-10-8-6-4-2;1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15;/h23-26,31-34H,3-22,27-30H2,1-2H3;4-6,8-9,16H,3,7H2,1-2H3;1H
InChIKeyNZIKMJIHECPKFK-UHFFFAOYSA-N
XLogP13.30
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.64
LogP ≤ 513.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;N-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine;hydrochloride?
The IUPAC name of N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;N-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine;hydrochloride (CID 121437258) is N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;N-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine;hydrochloride.
What is the SMILES notation for N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;N-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine;hydrochloride?
The canonical SMILES for N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;N-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine;hydrochloride is CCCCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1.CCNC(C)Cc1cccc(C(F)(F)F)c1.Cl.
What is the InChIKey of N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;N-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine;hydrochloride?
The InChIKey is NZIKMJIHECPKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62N4.C12H16F3N.ClH/c1-3-5-7-9-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-10-8-6-4-2;1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15;/h23-26,31-34H,3-22,27-30H2,1-2H3;4-6,8-9,16H,3,7H2,1-2H3;1H.
What are the key properties of N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;N-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine;hydrochloride?
N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;N-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine;hydrochloride has a molecular weight of 818.64 g/mol, XLogP of 13.30, 29 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;N-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine;hydrochloride is sourced from PubChem (CID 121437258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).