diethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanedioate

C34H53N7O4 — CID 11498212

IUPACdiethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanedioate
SMILESCCCN(CCC)CCCCN(Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C34H53N7O4/c1-6-19-39(20-7-2)21-10-11-22-41(32(33(42)44-8-3)34(43)45-9-4)25-29-14-12-28(13-15-29)24-40(26-30-35-16-17-36-30)27-31-37-18-23-38(31)5/h12-18,23,32H,6-11,19-22,24-27H2,1-5H3,(H,35,36)
InChIKeySBJHNUOCDJZFAB-UHFFFAOYSA-N
MW623.84 g/mol
LogP4.54
Rot. Bonds22

About diethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanedioate

diethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanedioate (PubChem CID 11498212) has the molecular formula C34H53N7O4 and a molecular weight of 623.84 g/mol. Its IUPAC name is diethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanedioate
PubChem CID11498212
Molecular FormulaC34H53N7O4
Molecular Weight623.84 g/mol
Exact Mass623.42
IUPAC Namediethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanedioate
SMILESCCCN(CCC)CCCCN(Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C34H53N7O4/c1-6-19-39(20-7-2)21-10-11-22-41(32(33(42)44-8-3)34(43)45-9-4)25-29-14-12-28(13-15-29)24-40(26-30-35-16-17-36-30)27-31-37-18-23-38(31)5/h12-18,23,32H,6-11,19-22,24-27H2,1-5H3,(H,35,36)
InChIKeySBJHNUOCDJZFAB-UHFFFAOYSA-N
XLogP4.54
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.84
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanedioate?
The IUPAC name of diethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanedioate (CID 11498212) is diethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanedioate.
What is the SMILES notation for diethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanedioate?
The canonical SMILES for diethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanedioate is CCCN(CCC)CCCCN(Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanedioate?
The InChIKey is SBJHNUOCDJZFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53N7O4/c1-6-19-39(20-7-2)21-10-11-22-41(32(33(42)44-8-3)34(43)45-9-4)25-29-14-12-28(13-15-29)24-40(26-30-35-16-17-36-30)27-31-37-18-23-38(31)5/h12-18,23,32H,6-11,19-22,24-27H2,1-5H3,(H,35,36).
What are the key properties of diethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanedioate?
diethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanedioate has a molecular weight of 623.84 g/mol, XLogP of 4.54, 22 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanedioate is sourced from PubChem (CID 11498212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).