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

C30H34Cl2N2 — CID 70024348

IUPAC4-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butyl]aniline;dihydrochloride
SMILESCl.Cl.Nc1ccc(CCCCN2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)cc1
InChIInChI=1S/C30H32N2.2ClH/c31-27-16-12-23(13-17-27)7-5-6-20-32-21-18-26(19-22-32)30-28-10-3-1-8-24(28)14-15-25-9-2-4-11-29(25)30;;/h1-4,8-17H,5-7,18-22,31H2;2*1H
InChIKeyXBOQDYLRYACOEF-UHFFFAOYSA-N
MW493.52 g/mol
LogP7.52
Rot. Bonds5

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

4-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butyl]aniline;dihydrochloride (PubChem CID 70024348) has the molecular formula C30H34Cl2N2 and a molecular weight of 493.52 g/mol. Its IUPAC name is 4-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butyl]aniline;dihydrochloride.

Molecular Properties

Compound Name4-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butyl]aniline;dihydrochloride
PubChem CID70024348
Molecular FormulaC30H34Cl2N2
Molecular Weight493.52 g/mol
Exact Mass492.21
IUPAC Name4-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butyl]aniline;dihydrochloride
SMILESCl.Cl.Nc1ccc(CCCCN2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)cc1
InChIInChI=1S/C30H32N2.2ClH/c31-27-16-12-23(13-17-27)7-5-6-20-32-21-18-26(19-22-32)30-28-10-3-1-8-24(28)14-15-25-9-2-4-11-29(25)30;;/h1-4,8-17H,5-7,18-22,31H2;2*1H
InChIKeyXBOQDYLRYACOEF-UHFFFAOYSA-N
XLogP7.52
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.52
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

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
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
1-hexyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine
CID 22990729
1-octyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine
CID 22990752
6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hexanoic acid;hydrochloride
CID 67914039
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
N-[3-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]phenyl]acetamide
CID 22990707
1-[3-(benzenesulfinyl)propyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine
CID 22990904
1-phenyl-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propan-1-one;hydrochloride
CID 22990895
1-(4-fluorophenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butan-1-one;hydrochloride
CID 22990894
1-(3-piperidin-2-ylpropyl)-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine
CID 22990849
2-phenyl-7-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]heptanenitrile;hydrochloride
CID 22990844

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butyl]aniline;dihydrochloride?
The IUPAC name of 4-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butyl]aniline;dihydrochloride (CID 70024348) is 4-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butyl]aniline;dihydrochloride.
What is the SMILES notation for 4-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butyl]aniline;dihydrochloride?
The canonical SMILES for 4-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butyl]aniline;dihydrochloride is Cl.Cl.Nc1ccc(CCCCN2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)cc1.
What is the InChIKey of 4-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butyl]aniline;dihydrochloride?
The InChIKey is XBOQDYLRYACOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2.2ClH/c31-27-16-12-23(13-17-27)7-5-6-20-32-21-18-26(19-22-32)30-28-10-3-1-8-24(28)14-15-25-9-2-4-11-29(25)30;;/h1-4,8-17H,5-7,18-22,31H2;2*1H.
What are the key properties of 4-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butyl]aniline;dihydrochloride?
4-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butyl]aniline;dihydrochloride has a molecular weight of 493.52 g/mol, XLogP of 7.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butyl]aniline;dihydrochloride is sourced from PubChem (CID 70024348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).