N,N,N',N'-tetrakis[(1-butyltriazol-4-yl)methyl]ethane-1,2-diamine

C30H52N14 — CID 102293263

IUPACN,N,N',N'-tetrakis[(1-butyltriazol-4-yl)methyl]ethane-1,2-diamine
SMILESCCCCn1cc(CN(CCN(Cc2cn(CCCC)nn2)Cc2cn(CCCC)nn2)Cc2cn(CCCC)nn2)nn1
InChIInChI=1S/C30H52N14/c1-5-9-13-41-23-27(31-35-41)19-39(20-28-24-42(36-32-28)14-10-6-2)17-18-40(21-29-25-43(37-33-29)15-11-7-3)22-30-26-44(38-34-30)16-12-8-4/h23-26H,5-22H2,1-4H3
InChIKeySPJSENFPUQHBPP-UHFFFAOYSA-N
MW608.84 g/mol
LogP3.96
Rot. Bonds23

About N,N,N',N'-tetrakis[(1-butyltriazol-4-yl)methyl]ethane-1,2-diamine

N,N,N',N'-tetrakis[(1-butyltriazol-4-yl)methyl]ethane-1,2-diamine (PubChem CID 102293263) has the molecular formula C30H52N14 and a molecular weight of 608.84 g/mol. Its IUPAC name is N,N,N',N'-tetrakis[(1-butyltriazol-4-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N,N',N'-tetrakis[(1-butyltriazol-4-yl)methyl]ethane-1,2-diamine
PubChem CID102293263
Molecular FormulaC30H52N14
Molecular Weight608.84 g/mol
Exact Mass608.45
IUPAC NameN,N,N',N'-tetrakis[(1-butyltriazol-4-yl)methyl]ethane-1,2-diamine
SMILESCCCCn1cc(CN(CCN(Cc2cn(CCCC)nn2)Cc2cn(CCCC)nn2)Cc2cn(CCCC)nn2)nn1
InChIInChI=1S/C30H52N14/c1-5-9-13-41-23-27(31-35-41)19-39(20-28-24-42(36-32-28)14-10-6-2)17-18-40(21-29-25-43(37-33-29)15-11-7-3)22-30-26-44(38-34-30)16-12-8-4/h23-26H,5-22H2,1-4H3
InChIKeySPJSENFPUQHBPP-UHFFFAOYSA-N
XLogP3.96
TPSA129.32 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.84
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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Related Compounds

CID 102293265
CID 102293265
CID 139257286
CID 139257286
CID 44517920
CID 44517920
CID 68944462
CID 68944462
CID 102293261
CID 102293261
CID 102293262
CID 102293262
CID 102293264
CID 102293264
CID 134974949
CID 134974949
CID 139051177
CID 139051177
CID 139251713
CID 139251713
CID 139251714
CID 139251714
CID 154720823
CID 154720823

Frequently Asked Questions

What is the IUPAC name of N,N,N',N'-tetrakis[(1-butyltriazol-4-yl)methyl]ethane-1,2-diamine?
The IUPAC name of N,N,N',N'-tetrakis[(1-butyltriazol-4-yl)methyl]ethane-1,2-diamine (CID 102293263) is N,N,N',N'-tetrakis[(1-butyltriazol-4-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N,N,N',N'-tetrakis[(1-butyltriazol-4-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for N,N,N',N'-tetrakis[(1-butyltriazol-4-yl)methyl]ethane-1,2-diamine is CCCCn1cc(CN(CCN(Cc2cn(CCCC)nn2)Cc2cn(CCCC)nn2)Cc2cn(CCCC)nn2)nn1.
What is the InChIKey of N,N,N',N'-tetrakis[(1-butyltriazol-4-yl)methyl]ethane-1,2-diamine?
The InChIKey is SPJSENFPUQHBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N14/c1-5-9-13-41-23-27(31-35-41)19-39(20-28-24-42(36-32-28)14-10-6-2)17-18-40(21-29-25-43(37-33-29)15-11-7-3)22-30-26-44(38-34-30)16-12-8-4/h23-26H,5-22H2,1-4H3.
What are the key properties of N,N,N',N'-tetrakis[(1-butyltriazol-4-yl)methyl]ethane-1,2-diamine?
N,N,N',N'-tetrakis[(1-butyltriazol-4-yl)methyl]ethane-1,2-diamine has a molecular weight of 608.84 g/mol, XLogP of 3.96, 23 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N',N'-tetrakis[(1-butyltriazol-4-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 102293263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).