N-[2-[8-[3,5-difluoro-4-(6-imino-3-propylhexyl)phenyl]-4-methylidene-4aH-quinolin-2-yl]-3-iminopropyl]octan-4-amine

C36H50F2N4 — CID 167014313

IUPACN-[2-[8-[3,5-difluoro-4-(6-imino-3-propylhexyl)phenyl]-4-methylidene-4aH-quinolin-2-yl]-3-iminopropyl]octan-4-amine
SMILES[H]/N=C/CCC(CCC)CCc1c(F)cc(C2=CC=CC3C(=C)C=C(C(/C=N/[H])CNC(CCC)CCCC)N=C23)cc1F
InChIInChI=1S/C36H50F2N4/c1-5-8-14-29(12-7-3)41-24-28(23-40)35-20-25(4)30-15-9-16-31(36(30)42-35)27-21-33(37)32(34(38)22-27)18-17-26(11-6-2)13-10-19-39/h9,15-16,19-23,26,28-30,39-41H,4-8,10-14,17-18,24H2,1-3H3/b39-19+,40-23+
InChIKeyMDBGKWREUYALSJ-DDXIXRHRSA-N
MW576.82 g/mol
LogP9.42
Rot. Bonds19

About N-[2-[8-[3,5-difluoro-4-(6-imino-3-propylhexyl)phenyl]-4-methylidene-4aH-quinolin-2-yl]-3-iminopropyl]octan-4-amine

N-[2-[8-[3,5-difluoro-4-(6-imino-3-propylhexyl)phenyl]-4-methylidene-4aH-quinolin-2-yl]-3-iminopropyl]octan-4-amine (PubChem CID 167014313) has the molecular formula C36H50F2N4 and a molecular weight of 576.82 g/mol. Its IUPAC name is N-[2-[8-[3,5-difluoro-4-(6-imino-3-propylhexyl)phenyl]-4-methylidene-4aH-quinolin-2-yl]-3-iminopropyl]octan-4-amine.

Molecular Properties

Compound NameN-[2-[8-[3,5-difluoro-4-(6-imino-3-propylhexyl)phenyl]-4-methylidene-4aH-quinolin-2-yl]-3-iminopropyl]octan-4-amine
PubChem CID167014313
Molecular FormulaC36H50F2N4
Molecular Weight576.82 g/mol
Exact Mass576.40
IUPAC NameN-[2-[8-[3,5-difluoro-4-(6-imino-3-propylhexyl)phenyl]-4-methylidene-4aH-quinolin-2-yl]-3-iminopropyl]octan-4-amine
SMILES[H]/N=C/CCC(CCC)CCc1c(F)cc(C2=CC=CC3C(=C)C=C(C(/C=N/[H])CNC(CCC)CCCC)N=C23)cc1F
InChIInChI=1S/C36H50F2N4/c1-5-8-14-29(12-7-3)41-24-28(23-40)35-20-25(4)30-15-9-16-31(36(30)42-35)27-21-33(37)32(34(38)22-27)18-17-26(11-6-2)13-10-19-39/h9,15-16,19-23,26,28-30,39-41H,4-8,10-14,17-18,24H2,1-3H3/b39-19+,40-23+
InChIKeyMDBGKWREUYALSJ-DDXIXRHRSA-N
XLogP9.42
TPSA72.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.82
LogP ≤ 59.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[8-[3,5-difluoro-4-(6-imino-3-propylhexyl)phenyl]-4-methylidene-4aH-quinolin-2-yl]-3-iminopropyl]octan-4-amine?
The IUPAC name of N-[2-[8-[3,5-difluoro-4-(6-imino-3-propylhexyl)phenyl]-4-methylidene-4aH-quinolin-2-yl]-3-iminopropyl]octan-4-amine (CID 167014313) is N-[2-[8-[3,5-difluoro-4-(6-imino-3-propylhexyl)phenyl]-4-methylidene-4aH-quinolin-2-yl]-3-iminopropyl]octan-4-amine.
What is the SMILES notation for N-[2-[8-[3,5-difluoro-4-(6-imino-3-propylhexyl)phenyl]-4-methylidene-4aH-quinolin-2-yl]-3-iminopropyl]octan-4-amine?
The canonical SMILES for N-[2-[8-[3,5-difluoro-4-(6-imino-3-propylhexyl)phenyl]-4-methylidene-4aH-quinolin-2-yl]-3-iminopropyl]octan-4-amine is [H]/N=C/CCC(CCC)CCc1c(F)cc(C2=CC=CC3C(=C)C=C(C(/C=N/[H])CNC(CCC)CCCC)N=C23)cc1F.
What is the InChIKey of N-[2-[8-[3,5-difluoro-4-(6-imino-3-propylhexyl)phenyl]-4-methylidene-4aH-quinolin-2-yl]-3-iminopropyl]octan-4-amine?
The InChIKey is MDBGKWREUYALSJ-DDXIXRHRSA-N. The full InChI is InChI=1S/C36H50F2N4/c1-5-8-14-29(12-7-3)41-24-28(23-40)35-20-25(4)30-15-9-16-31(36(30)42-35)27-21-33(37)32(34(38)22-27)18-17-26(11-6-2)13-10-19-39/h9,15-16,19-23,26,28-30,39-41H,4-8,10-14,17-18,24H2,1-3H3/b39-19+,40-23+.
What are the key properties of N-[2-[8-[3,5-difluoro-4-(6-imino-3-propylhexyl)phenyl]-4-methylidene-4aH-quinolin-2-yl]-3-iminopropyl]octan-4-amine?
N-[2-[8-[3,5-difluoro-4-(6-imino-3-propylhexyl)phenyl]-4-methylidene-4aH-quinolin-2-yl]-3-iminopropyl]octan-4-amine has a molecular weight of 576.82 g/mol, XLogP of 9.42, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[8-[3,5-difluoro-4-(6-imino-3-propylhexyl)phenyl]-4-methylidene-4aH-quinolin-2-yl]-3-iminopropyl]octan-4-amine is sourced from PubChem (CID 167014313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).