(Z)-but-2-enedioic acid;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine

C24H27NO4 — CID 24837492

IUPAC(Z)-but-2-enedioic acid;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine
SMILESCN(C)CCCC1c2ccccc2C=Cc2ccccc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H23N.C4H4O4/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;5-3(6)1-2-4(7)8/h3-6,8-11,13-14,20H,7,12,15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyIAJLOHJOXANKOV-BTJKTKAUSA-N
MW393.48 g/mol
LogP4.36
Rot. Bonds6

About (Z)-but-2-enedioic acid;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine

(Z)-but-2-enedioic acid;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine (PubChem CID 24837492) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine
PubChem CID24837492
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name(Z)-but-2-enedioic acid;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine
SMILESCN(C)CCCC1c2ccccc2C=Cc2ccccc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H23N.C4H4O4/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;5-3(6)1-2-4(7)8/h3-6,8-11,13-14,20H,7,12,15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyIAJLOHJOXANKOV-BTJKTKAUSA-N
XLogP4.36
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine?
The IUPAC name of (Z)-but-2-enedioic acid;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine (CID 24837492) is (Z)-but-2-enedioic acid;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine is CN(C)CCCC1c2ccccc2C=Cc2ccccc21.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine?
The InChIKey is IAJLOHJOXANKOV-BTJKTKAUSA-N. The full InChI is InChI=1S/C20H23N.C4H4O4/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;5-3(6)1-2-4(7)8/h3-6,8-11,13-14,20H,7,12,15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine?
(Z)-but-2-enedioic acid;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine has a molecular weight of 393.48 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine is sourced from PubChem (CID 24837492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).