N-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-N',N'-dipropylbutane-1,4-diamine

C26H41N7 — CID 10253296

IUPACN-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-N',N'-dipropylbutane-1,4-diamine
SMILESCCCN(CCC)CCCCNCc1ccc(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1
InChIInChI=1S/C26H41N7/c1-3-16-32(17-4-2)18-6-5-11-27-19-23-7-9-24(10-8-23)20-33(21-25-28-12-13-29-25)22-26-30-14-15-31-26/h7-10,12-15,27H,3-6,11,16-22H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyVNHJKTRLVWVBOW-UHFFFAOYSA-N
MW451.66 g/mol
LogP4.33
Rot. Bonds17

About N-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-N',N'-dipropylbutane-1,4-diamine

N-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-N',N'-dipropylbutane-1,4-diamine (PubChem CID 10253296) has the molecular formula C26H41N7 and a molecular weight of 451.66 g/mol. Its IUPAC name is N-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-N',N'-dipropylbutane-1,4-diamine.

Molecular Properties

Compound NameN-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-N',N'-dipropylbutane-1,4-diamine
PubChem CID10253296
Molecular FormulaC26H41N7
Molecular Weight451.66 g/mol
Exact Mass451.34
IUPAC NameN-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-N',N'-dipropylbutane-1,4-diamine
SMILESCCCN(CCC)CCCCNCc1ccc(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1
InChIInChI=1S/C26H41N7/c1-3-16-32(17-4-2)18-6-5-11-27-19-23-7-9-24(10-8-23)20-33(21-25-28-12-13-29-25)22-26-30-14-15-31-26/h7-10,12-15,27H,3-6,11,16-22H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyVNHJKTRLVWVBOW-UHFFFAOYSA-N
XLogP4.33
TPSA75.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.66
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-N',N'-dipropylbutane-1,4-diamine?
The IUPAC name of N-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-N',N'-dipropylbutane-1,4-diamine (CID 10253296) is N-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-N',N'-dipropylbutane-1,4-diamine.
What is the SMILES notation for N-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-N',N'-dipropylbutane-1,4-diamine?
The canonical SMILES for N-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-N',N'-dipropylbutane-1,4-diamine is CCCN(CCC)CCCCNCc1ccc(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1.
What is the InChIKey of N-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-N',N'-dipropylbutane-1,4-diamine?
The InChIKey is VNHJKTRLVWVBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N7/c1-3-16-32(17-4-2)18-6-5-11-27-19-23-7-9-24(10-8-23)20-33(21-25-28-12-13-29-25)22-26-30-14-15-31-26/h7-10,12-15,27H,3-6,11,16-22H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of N-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-N',N'-dipropylbutane-1,4-diamine?
N-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-N',N'-dipropylbutane-1,4-diamine has a molecular weight of 451.66 g/mol, XLogP of 4.33, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-N',N'-dipropylbutane-1,4-diamine is sourced from PubChem (CID 10253296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).