N-[[3-(2-trityltetrazol-5-yl)phenyl]methyl]cycloheptanamine

C34H35N5 — CID 10625605

IUPACN-[[3-(2-trityltetrazol-5-yl)phenyl]methyl]cycloheptanamine
SMILESc1ccc(C(c2ccccc2)(c2ccccc2)n2nnc(-c3cccc(CNC4CCCCCC4)c3)n2)cc1
InChIInChI=1S/C34H35N5/c1-2-13-24-32(23-12-1)35-26-27-15-14-16-28(25-27)33-36-38-39(37-33)34(29-17-6-3-7-18-29,30-19-8-4-9-20-30)31-21-10-5-11-22-31/h3-11,14-22,25,32,35H,1-2,12-13,23-24,26H2
InChIKeyCEGLDAIKSJBGFA-UHFFFAOYSA-N
MW513.69 g/mol
LogP6.99
Rot. Bonds8

About N-[[3-(2-trityltetrazol-5-yl)phenyl]methyl]cycloheptanamine

N-[[3-(2-trityltetrazol-5-yl)phenyl]methyl]cycloheptanamine (PubChem CID 10625605) has the molecular formula C34H35N5 and a molecular weight of 513.69 g/mol. Its IUPAC name is N-[[3-(2-trityltetrazol-5-yl)phenyl]methyl]cycloheptanamine.

Molecular Properties

Compound NameN-[[3-(2-trityltetrazol-5-yl)phenyl]methyl]cycloheptanamine
PubChem CID10625605
Molecular FormulaC34H35N5
Molecular Weight513.69 g/mol
Exact Mass513.29
IUPAC NameN-[[3-(2-trityltetrazol-5-yl)phenyl]methyl]cycloheptanamine
SMILESc1ccc(C(c2ccccc2)(c2ccccc2)n2nnc(-c3cccc(CNC4CCCCCC4)c3)n2)cc1
InChIInChI=1S/C34H35N5/c1-2-13-24-32(23-12-1)35-26-27-15-14-16-28(25-27)33-36-38-39(37-33)34(29-17-6-3-7-18-29,30-19-8-4-9-20-30)31-21-10-5-11-22-31/h3-11,14-22,25,32,35H,1-2,12-13,23-24,26H2
InChIKeyCEGLDAIKSJBGFA-UHFFFAOYSA-N
XLogP6.99
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.69
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-trityltetrazol-5-yl)phenyl]methyl]cycloheptanamine?
The IUPAC name of N-[[3-(2-trityltetrazol-5-yl)phenyl]methyl]cycloheptanamine (CID 10625605) is N-[[3-(2-trityltetrazol-5-yl)phenyl]methyl]cycloheptanamine.
What is the SMILES notation for N-[[3-(2-trityltetrazol-5-yl)phenyl]methyl]cycloheptanamine?
The canonical SMILES for N-[[3-(2-trityltetrazol-5-yl)phenyl]methyl]cycloheptanamine is c1ccc(C(c2ccccc2)(c2ccccc2)n2nnc(-c3cccc(CNC4CCCCCC4)c3)n2)cc1.
What is the InChIKey of N-[[3-(2-trityltetrazol-5-yl)phenyl]methyl]cycloheptanamine?
The InChIKey is CEGLDAIKSJBGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5/c1-2-13-24-32(23-12-1)35-26-27-15-14-16-28(25-27)33-36-38-39(37-33)34(29-17-6-3-7-18-29,30-19-8-4-9-20-30)31-21-10-5-11-22-31/h3-11,14-22,25,32,35H,1-2,12-13,23-24,26H2.
What are the key properties of N-[[3-(2-trityltetrazol-5-yl)phenyl]methyl]cycloheptanamine?
N-[[3-(2-trityltetrazol-5-yl)phenyl]methyl]cycloheptanamine has a molecular weight of 513.69 g/mol, XLogP of 6.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-trityltetrazol-5-yl)phenyl]methyl]cycloheptanamine is sourced from PubChem (CID 10625605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).