N,N'-ditritylpentane-1,5-diamine

C43H42N2 — CID 4614667

IUPACN,N'-ditritylpentane-1,5-diamine
SMILESc1ccc(C(NCCCCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C43H42N2/c1-8-22-36(23-9-1)42(37-24-10-2-11-25-37,38-26-12-3-13-27-38)44-34-20-7-21-35-45-43(39-28-14-4-15-29-39,40-30-16-5-17-31-40)41-32-18-6-19-33-41/h1-6,8-19,22-33,44-45H,7,20-21,34-35H2
InChIKeyMUURRXCKVZPVOK-UHFFFAOYSA-N
MW586.82 g/mol
LogP9.32
Rot. Bonds14

About N,N'-ditritylpentane-1,5-diamine

N,N'-ditritylpentane-1,5-diamine (PubChem CID 4614667) has the molecular formula C43H42N2 and a molecular weight of 586.82 g/mol. Its IUPAC name is N,N'-ditritylpentane-1,5-diamine.

Molecular Properties

Compound NameN,N'-ditritylpentane-1,5-diamine
PubChem CID4614667
Molecular FormulaC43H42N2
Molecular Weight586.82 g/mol
Exact Mass586.33
IUPAC NameN,N'-ditritylpentane-1,5-diamine
SMILESc1ccc(C(NCCCCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C43H42N2/c1-8-22-36(23-9-1)42(37-24-10-2-11-25-37,38-26-12-3-13-27-38)44-34-20-7-21-35-45-43(39-28-14-4-15-29-39,40-30-16-5-17-31-40)41-32-18-6-19-33-41/h1-6,8-19,22-33,44-45H,7,20-21,34-35H2
InChIKeyMUURRXCKVZPVOK-UHFFFAOYSA-N
XLogP9.32
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.82
LogP ≤ 59.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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,N'-ditritylpentane-1,5-diamine?
The IUPAC name of N,N'-ditritylpentane-1,5-diamine (CID 4614667) is N,N'-ditritylpentane-1,5-diamine.
What is the SMILES notation for N,N'-ditritylpentane-1,5-diamine?
The canonical SMILES for N,N'-ditritylpentane-1,5-diamine is c1ccc(C(NCCCCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N,N'-ditritylpentane-1,5-diamine?
The InChIKey is MUURRXCKVZPVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42N2/c1-8-22-36(23-9-1)42(37-24-10-2-11-25-37,38-26-12-3-13-27-38)44-34-20-7-21-35-45-43(39-28-14-4-15-29-39,40-30-16-5-17-31-40)41-32-18-6-19-33-41/h1-6,8-19,22-33,44-45H,7,20-21,34-35H2.
What are the key properties of N,N'-ditritylpentane-1,5-diamine?
N,N'-ditritylpentane-1,5-diamine has a molecular weight of 586.82 g/mol, XLogP of 9.32, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-ditritylpentane-1,5-diamine is sourced from PubChem (CID 4614667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).