(E)-but-2-enedioic acid;N-(2,17-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)-N',N'-diethylpropane-1,3-diamine

C27H33N5O4 — CID 6477752

IUPAC(E)-but-2-enedioic acid;N-(2,17-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNc1nccc2c(C)c3c(cc12)c1cnccc1n3C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H29N5.C4H4O4/c1-5-28(6-2)13-7-10-25-23-19-14-18-20-15-24-11-9-21(20)27(4)22(18)16(3)17(19)8-12-26-23;5-3(6)1-2-4(7)8/h8-9,11-12,14-15H,5-7,10,13H2,1-4H3,(H,25,26);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyYOCJURSAXXSETH-WLHGVMLRSA-N
MW491.59 g/mol
LogP4.44
Rot. Bonds9

About (E)-but-2-enedioic acid;N-(2,17-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)-N',N'-diethylpropane-1,3-diamine

(E)-but-2-enedioic acid;N-(2,17-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)-N',N'-diethylpropane-1,3-diamine (PubChem CID 6477752) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-(2,17-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-(2,17-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)-N',N'-diethylpropane-1,3-diamine
PubChem CID6477752
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Name(E)-but-2-enedioic acid;N-(2,17-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNc1nccc2c(C)c3c(cc12)c1cnccc1n3C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H29N5.C4H4O4/c1-5-28(6-2)13-7-10-25-23-19-14-18-20-15-24-11-9-21(20)27(4)22(18)16(3)17(19)8-12-26-23;5-3(6)1-2-4(7)8/h8-9,11-12,14-15H,5-7,10,13H2,1-4H3,(H,25,26);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyYOCJURSAXXSETH-WLHGVMLRSA-N
XLogP4.44
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-but-2-enedioic acid;N-(2,17-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)-N',N'-diethylpropane-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-(2,17-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of (E)-but-2-enedioic acid;N-(2,17-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)-N',N'-diethylpropane-1,3-diamine (CID 6477752) is (E)-but-2-enedioic acid;N-(2,17-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for (E)-but-2-enedioic acid;N-(2,17-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for (E)-but-2-enedioic acid;N-(2,17-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)-N',N'-diethylpropane-1,3-diamine is CCN(CC)CCCNc1nccc2c(C)c3c(cc12)c1cnccc1n3C.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-(2,17-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)-N',N'-diethylpropane-1,3-diamine?
The InChIKey is YOCJURSAXXSETH-WLHGVMLRSA-N. The full InChI is InChI=1S/C23H29N5.C4H4O4/c1-5-28(6-2)13-7-10-25-23-19-14-18-20-15-24-11-9-21(20)27(4)22(18)16(3)17(19)8-12-26-23;5-3(6)1-2-4(7)8/h8-9,11-12,14-15H,5-7,10,13H2,1-4H3,(H,25,26);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-(2,17-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)-N',N'-diethylpropane-1,3-diamine?
(E)-but-2-enedioic acid;N-(2,17-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)-N',N'-diethylpropane-1,3-diamine has a molecular weight of 491.59 g/mol, XLogP of 4.44, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-(2,17-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 6477752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).