N-methyl-1-(4-pentacosa-10,12-diynoxyphenyl)methanimine

C33H51NO — CID 58177758

IUPACN-methyl-1-(4-pentacosa-10,12-diynoxyphenyl)methanimine
SMILESCCCCCCCCCCCCC#CC#CCCCCCCCCCOc1ccc(/C=N/C)cc1
InChIInChI=1S/C33H51NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-35-33-28-26-32(27-29-33)31-34-2/h26-29,31H,3-13,18-25,30H2,1-2H3/b34-31+
InChIKeyBTANNBAAQZZNGC-WUVHBKSUSA-N
MW477.78 g/mol
LogP9.55
Rot. Bonds21

About N-methyl-1-(4-pentacosa-10,12-diynoxyphenyl)methanimine

N-methyl-1-(4-pentacosa-10,12-diynoxyphenyl)methanimine (PubChem CID 58177758) has the molecular formula C33H51NO and a molecular weight of 477.78 g/mol. Its IUPAC name is N-methyl-1-(4-pentacosa-10,12-diynoxyphenyl)methanimine.

Molecular Properties

Compound NameN-methyl-1-(4-pentacosa-10,12-diynoxyphenyl)methanimine
PubChem CID58177758
Molecular FormulaC33H51NO
Molecular Weight477.78 g/mol
Exact Mass477.40
IUPAC NameN-methyl-1-(4-pentacosa-10,12-diynoxyphenyl)methanimine
SMILESCCCCCCCCCCCCC#CC#CCCCCCCCCCOc1ccc(/C=N/C)cc1
InChIInChI=1S/C33H51NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-35-33-28-26-32(27-29-33)31-34-2/h26-29,31H,3-13,18-25,30H2,1-2H3/b34-31+
InChIKeyBTANNBAAQZZNGC-WUVHBKSUSA-N
XLogP9.55
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.78
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-heptoxyphenyl)methylidenehydrazine
CID 168529039
N-(4-hexoxyphenyl)-1-[4-[(4-hexoxyphenyl)iminomethyl]phenyl]methanimine
CID 101374448
1,4-bis(deca-2,4-diynoxy)benzene
CID 15706992
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-(4-ethoxyphenyl)-N-(4-hexadecoxyphenyl)methanimine
CID 102390426
1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene
CID 67827476
1,4-dipentoxybenzene
CID 18314717
1-ethenyl-4-henicosoxybenzene
CID 174769675
1-ethenyl-4-undecoxybenzene
CID 174770051
4-icosoxybenzaldehyde
CID 23127488
N-(4-hexoxyphenyl)-1-(4-methoxyphenyl)methanimine
CID 86094874

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(4-pentacosa-10,12-diynoxyphenyl)methanimine?
The IUPAC name of N-methyl-1-(4-pentacosa-10,12-diynoxyphenyl)methanimine (CID 58177758) is N-methyl-1-(4-pentacosa-10,12-diynoxyphenyl)methanimine.
What is the SMILES notation for N-methyl-1-(4-pentacosa-10,12-diynoxyphenyl)methanimine?
The canonical SMILES for N-methyl-1-(4-pentacosa-10,12-diynoxyphenyl)methanimine is CCCCCCCCCCCCC#CC#CCCCCCCCCCOc1ccc(/C=N/C)cc1.
What is the InChIKey of N-methyl-1-(4-pentacosa-10,12-diynoxyphenyl)methanimine?
The InChIKey is BTANNBAAQZZNGC-WUVHBKSUSA-N. The full InChI is InChI=1S/C33H51NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-35-33-28-26-32(27-29-33)31-34-2/h26-29,31H,3-13,18-25,30H2,1-2H3/b34-31+.
What are the key properties of N-methyl-1-(4-pentacosa-10,12-diynoxyphenyl)methanimine?
N-methyl-1-(4-pentacosa-10,12-diynoxyphenyl)methanimine has a molecular weight of 477.78 g/mol, XLogP of 9.55, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(4-pentacosa-10,12-diynoxyphenyl)methanimine is sourced from PubChem (CID 58177758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).