4-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]aniline;dihydrochloride

C29H30Cl2N2 — CID 67855367

IUPAC4-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]aniline;dihydrochloride
SMILESCl.Cl.Nc1ccc(C=CCN2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)cc1
InChIInChI=1S/C29H28N2.2ClH/c30-26-15-11-22(12-16-26)6-5-19-31-20-17-25(18-21-31)29-27-9-3-1-7-23(27)13-14-24-8-2-4-10-28(24)29;;/h1-16H,17-21,30H2;2*1H
InChIKeyMHLVCTAVOBTJOK-UHFFFAOYSA-N
MW477.48 g/mol
LogP7.21
Rot. Bonds3

About 4-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]aniline;dihydrochloride

4-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]aniline;dihydrochloride (PubChem CID 67855367) has the molecular formula C29H30Cl2N2 and a molecular weight of 477.48 g/mol. Its IUPAC name is 4-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]aniline;dihydrochloride.

Molecular Properties

Compound Name4-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]aniline;dihydrochloride
PubChem CID67855367
Molecular FormulaC29H30Cl2N2
Molecular Weight477.48 g/mol
Exact Mass476.18
IUPAC Name4-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]aniline;dihydrochloride
SMILESCl.Cl.Nc1ccc(C=CCN2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)cc1
InChIInChI=1S/C29H28N2.2ClH/c30-26-15-11-22(12-16-26)6-5-19-31-20-17-25(18-21-31)29-27-9-3-1-7-23(27)13-14-24-8-2-4-10-28(24)29;;/h1-16H,17-21,30H2;2*1H
InChIKeyMHLVCTAVOBTJOK-UHFFFAOYSA-N
XLogP7.21
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.48
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]aniline;dihydrochloride with MolForge

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Related Compounds

N-[4-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]phenyl]acetamide
CID 19749649
4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]piperidine;hydrochloride
CID 70024576
N-[4-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]phenyl]butanamide
CID 54132859
4-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]methyl]aniline
CID 19792635
methyl 3-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]benzoate;hydrochloride
CID 22990780
4-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]prop-1-enyl]benzenesulfonamide;hydrochloride
CID 11386619
[3-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]phenyl] 2-methoxyacetate;hydrochloride
CID 22990761
4-[3-(4-benzo[c][1]benzothiepin-5-ylidenepiperidin-1-yl)prop-1-enyl]aniline;dihydrochloride
CID 173346943
4-[(E)-3-morpholin-4-ylprop-1-enyl]aniline
CID 121451952
2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]aniline;dihydrochloride
CID 22990952
4-[3-(4-benzo[c][1]benzothiepin-5-ylidenepiperidin-1-yl)prop-1-enyl]aniline
CID 173346944
2-amino-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]ethyl]benzenesulfonamide;hydrochloride
CID 22990697

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]aniline;dihydrochloride?
The IUPAC name of 4-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]aniline;dihydrochloride (CID 67855367) is 4-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]aniline;dihydrochloride.
What is the SMILES notation for 4-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]aniline;dihydrochloride?
The canonical SMILES for 4-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]aniline;dihydrochloride is Cl.Cl.Nc1ccc(C=CCN2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)cc1.
What is the InChIKey of 4-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]aniline;dihydrochloride?
The InChIKey is MHLVCTAVOBTJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2.2ClH/c30-26-15-11-22(12-16-26)6-5-19-31-20-17-25(18-21-31)29-27-9-3-1-7-23(27)13-14-24-8-2-4-10-28(24)29;;/h1-16H,17-21,30H2;2*1H.
What are the key properties of 4-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]aniline;dihydrochloride?
4-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]aniline;dihydrochloride has a molecular weight of 477.48 g/mol, XLogP of 7.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]aniline;dihydrochloride is sourced from PubChem (CID 67855367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).