2-N,4-N-bis(prop-2-enyl)-6-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]ethyl]-1,3,5-triazine-2,4,6-triamine;bis((E)-but-2-enedioic acid)

C38H46N8O8 — CID 67857735

IUPAC2-N,4-N-bis(prop-2-enyl)-6-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]ethyl]-1,3,5-triazine-2,4,6-triamine;bis((E)-but-2-enedioic acid)
SMILESC=CCNc1nc(NCC=C)nc(NCCN2CCN(C3c4ccccc4CCc4ccccc43)CC2)n1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C30H38N8.2C4H4O4/c1-3-15-31-28-34-29(32-16-4-2)36-30(35-28)33-17-18-37-19-21-38(22-20-37)27-25-11-7-5-9-23(25)13-14-24-10-6-8-12-26(24)27;2*5-3(6)1-2-4(7)8/h3-12,27H,1-2,13-22H2,(H3,31,32,33,34,35,36);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyPEYWIHIDTYXQBT-LVEZLNDCSA-N
MW742.83 g/mol
LogP3.41
Rot. Bonds15

About 2-N,4-N-bis(prop-2-enyl)-6-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]ethyl]-1,3,5-triazine-2,4,6-triamine;bis((E)-but-2-enedioic acid)

2-N,4-N-bis(prop-2-enyl)-6-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]ethyl]-1,3,5-triazine-2,4,6-triamine;bis((E)-but-2-enedioic acid) (PubChem CID 67857735) has the molecular formula C38H46N8O8 and a molecular weight of 742.83 g/mol. Its IUPAC name is 2-N,4-N-bis(prop-2-enyl)-6-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]ethyl]-1,3,5-triazine-2,4,6-triamine;bis((E)-but-2-enedioic acid).

Molecular Properties

Compound Name2-N,4-N-bis(prop-2-enyl)-6-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]ethyl]-1,3,5-triazine-2,4,6-triamine;bis((E)-but-2-enedioic acid)
PubChem CID67857735
Molecular FormulaC38H46N8O8
Molecular Weight742.83 g/mol
Exact Mass742.34
IUPAC Name2-N,4-N-bis(prop-2-enyl)-6-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]ethyl]-1,3,5-triazine-2,4,6-triamine;bis((E)-but-2-enedioic acid)
SMILESC=CCNc1nc(NCC=C)nc(NCCN2CCN(C3c4ccccc4CCc4ccccc43)CC2)n1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C30H38N8.2C4H4O4/c1-3-15-31-28-34-29(32-16-4-2)36-30(35-28)33-17-18-37-19-21-38(22-20-37)27-25-11-7-5-9-23(25)13-14-24-10-6-8-12-26(24)27;2*5-3(6)1-2-4(7)8/h3-12,27H,1-2,13-22H2,(H3,31,32,33,34,35,36);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyPEYWIHIDTYXQBT-LVEZLNDCSA-N
XLogP3.41
TPSA230.44 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.83
LogP ≤ 53.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-N,4-N-bis(prop-2-enyl)-6-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]ethyl]-1,3,5-triazine-2,4,6-triamine;bis((E)-but-2-enedioic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(prop-2-enyl)-6-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]ethyl]-1,3,5-triazine-2,4,6-triamine;bis((E)-but-2-enedioic acid)?
The IUPAC name of 2-N,4-N-bis(prop-2-enyl)-6-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]ethyl]-1,3,5-triazine-2,4,6-triamine;bis((E)-but-2-enedioic acid) (CID 67857735) is 2-N,4-N-bis(prop-2-enyl)-6-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]ethyl]-1,3,5-triazine-2,4,6-triamine;bis((E)-but-2-enedioic acid).
What is the SMILES notation for 2-N,4-N-bis(prop-2-enyl)-6-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]ethyl]-1,3,5-triazine-2,4,6-triamine;bis((E)-but-2-enedioic acid)?
The canonical SMILES for 2-N,4-N-bis(prop-2-enyl)-6-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]ethyl]-1,3,5-triazine-2,4,6-triamine;bis((E)-but-2-enedioic acid) is C=CCNc1nc(NCC=C)nc(NCCN2CCN(C3c4ccccc4CCc4ccccc43)CC2)n1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 2-N,4-N-bis(prop-2-enyl)-6-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]ethyl]-1,3,5-triazine-2,4,6-triamine;bis((E)-but-2-enedioic acid)?
The InChIKey is PEYWIHIDTYXQBT-LVEZLNDCSA-N. The full InChI is InChI=1S/C30H38N8.2C4H4O4/c1-3-15-31-28-34-29(32-16-4-2)36-30(35-28)33-17-18-37-19-21-38(22-20-37)27-25-11-7-5-9-23(25)13-14-24-10-6-8-12-26(24)27;2*5-3(6)1-2-4(7)8/h3-12,27H,1-2,13-22H2,(H3,31,32,33,34,35,36);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of 2-N,4-N-bis(prop-2-enyl)-6-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]ethyl]-1,3,5-triazine-2,4,6-triamine;bis((E)-but-2-enedioic acid)?
2-N,4-N-bis(prop-2-enyl)-6-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]ethyl]-1,3,5-triazine-2,4,6-triamine;bis((E)-but-2-enedioic acid) has a molecular weight of 742.83 g/mol, XLogP of 3.41, 15 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(prop-2-enyl)-6-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]ethyl]-1,3,5-triazine-2,4,6-triamine;bis((E)-but-2-enedioic acid) is sourced from PubChem (CID 67857735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).