bis((E)-but-2-enedioic acid);2-[2-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]guanidine

C33H40N4O9 — CID 6444818

IUPACbis((E)-but-2-enedioic acid);2-[2-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]guanidine
SMILESNC(N)=NCCN1C2CCC(OC3c4ccccc4CCc4ccccc43)C1CC2.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C25H32N4O.2C4H4O4/c26-25(27)28-15-16-29-19-11-13-22(29)23(14-12-19)30-24-20-7-3-1-5-17(20)9-10-18-6-2-4-8-21(18)24;2*5-3(6)1-2-4(7)8/h1-8,19,22-24H,9-16H2,(H4,26,27,28);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyLGKSSSBVLXKANS-LVEZLNDCSA-N
MW636.70 g/mol
LogP2.58
Rot. Bonds9

About bis((E)-but-2-enedioic acid);2-[2-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]guanidine

bis((E)-but-2-enedioic acid);2-[2-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]guanidine (PubChem CID 6444818) has the molecular formula C33H40N4O9 and a molecular weight of 636.70 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);2-[2-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]guanidine.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);2-[2-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]guanidine
PubChem CID6444818
Molecular FormulaC33H40N4O9
Molecular Weight636.70 g/mol
Exact Mass636.28
IUPAC Namebis((E)-but-2-enedioic acid);2-[2-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]guanidine
SMILESNC(N)=NCCN1C2CCC(OC3c4ccccc4CCc4ccccc43)C1CC2.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C25H32N4O.2C4H4O4/c26-25(27)28-15-16-29-19-11-13-22(29)23(14-12-19)30-24-20-7-3-1-5-17(20)9-10-18-6-2-4-8-21(18)24;2*5-3(6)1-2-4(7)8/h1-8,19,22-24H,9-16H2,(H4,26,27,28);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyLGKSSSBVLXKANS-LVEZLNDCSA-N
XLogP2.58
TPSA226.07 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.70
LogP ≤ 52.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis((E)-but-2-enedioic acid);2-[2-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);2-[2-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]guanidine?
The IUPAC name of bis((E)-but-2-enedioic acid);2-[2-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]guanidine (CID 6444818) is bis((E)-but-2-enedioic acid);2-[2-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]guanidine.
What is the SMILES notation for bis((E)-but-2-enedioic acid);2-[2-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]guanidine?
The canonical SMILES for bis((E)-but-2-enedioic acid);2-[2-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]guanidine is NC(N)=NCCN1C2CCC(OC3c4ccccc4CCc4ccccc43)C1CC2.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((E)-but-2-enedioic acid);2-[2-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]guanidine?
The InChIKey is LGKSSSBVLXKANS-LVEZLNDCSA-N. The full InChI is InChI=1S/C25H32N4O.2C4H4O4/c26-25(27)28-15-16-29-19-11-13-22(29)23(14-12-19)30-24-20-7-3-1-5-17(20)9-10-18-6-2-4-8-21(18)24;2*5-3(6)1-2-4(7)8/h1-8,19,22-24H,9-16H2,(H4,26,27,28);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of bis((E)-but-2-enedioic acid);2-[2-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]guanidine?
bis((E)-but-2-enedioic acid);2-[2-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]guanidine has a molecular weight of 636.70 g/mol, XLogP of 2.58, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);2-[2-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]guanidine is sourced from PubChem (CID 6444818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).