N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]heptan-1-amine

C40H41N5 — CID 68851238

IUPACN-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]heptan-1-amine
SMILESCCCCCCCNCc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C40H41N5/c1-2-3-4-5-17-30-41-31-32-26-28-33(29-27-32)37-24-15-16-25-38(37)39-42-43-44-45(39)40(34-18-9-6-10-19-34,35-20-11-7-12-21-35)36-22-13-8-14-23-36/h6-16,18-29,41H,2-5,17,30-31H2,1H3
InChIKeySMYFMECCJBFKRY-UHFFFAOYSA-N
MW591.80 g/mol
LogP8.91
Rot. Bonds14

About N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]heptan-1-amine

N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]heptan-1-amine (PubChem CID 68851238) has the molecular formula C40H41N5 and a molecular weight of 591.80 g/mol. Its IUPAC name is N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]heptan-1-amine.

Molecular Properties

Compound NameN-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]heptan-1-amine
PubChem CID68851238
Molecular FormulaC40H41N5
Molecular Weight591.80 g/mol
Exact Mass591.34
IUPAC NameN-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]heptan-1-amine
SMILESCCCCCCCNCc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C40H41N5/c1-2-3-4-5-17-30-41-31-32-26-28-33(29-27-32)37-24-15-16-25-38(37)39-42-43-44-45(39)40(34-18-9-6-10-19-34,35-20-11-7-12-21-35)36-22-13-8-14-23-36/h6-16,18-29,41H,2-5,17,30-31H2,1H3
InChIKeySMYFMECCJBFKRY-UHFFFAOYSA-N
XLogP8.91
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.80
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]heptan-1-amine?
The IUPAC name of N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]heptan-1-amine (CID 68851238) is N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]heptan-1-amine.
What is the SMILES notation for N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]heptan-1-amine?
The canonical SMILES for N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]heptan-1-amine is CCCCCCCNCc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]heptan-1-amine?
The InChIKey is SMYFMECCJBFKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N5/c1-2-3-4-5-17-30-41-31-32-26-28-33(29-27-32)37-24-15-16-25-38(37)39-42-43-44-45(39)40(34-18-9-6-10-19-34,35-20-11-7-12-21-35)36-22-13-8-14-23-36/h6-16,18-29,41H,2-5,17,30-31H2,1H3.
What are the key properties of N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]heptan-1-amine?
N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]heptan-1-amine has a molecular weight of 591.80 g/mol, XLogP of 8.91, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]heptan-1-amine is sourced from PubChem (CID 68851238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).