(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;but-2-yne;(E)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylbut-2-en-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine;tetrahydrate;dihydrochloride

C99H128Cl2N8O5 — CID 158368491

IUPAC(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;but-2-yne;(E)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylbut-2-en-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine;tetrahydrate;dihydrochloride
SMILESCC#CC.CN(C)C/C=C/CN1c2ccccc2CCc2ccccc21.CN(C)CC/C=C1\c2ccccc2COc2ccccc21.CN(C)CCCN1c2ccccc2CCc2ccccc21.CNCCCC1c2ccccc2C=Cc2ccccc21.CNCCCN1c2ccccc2CCc2ccccc21.Cl.Cl.O.O.O.O
InChIInChI=1S/C20H24N2.C19H24N2.C19H21NO.C19H21N.C18H22N2.C4H6.2ClH.4H2O/c1-21(2)15-7-8-16-22-19-11-5-3-9-17(19)13-14-18-10-4-6-12-20(18)22;1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21;1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19;1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20;1-3-4-2;;;;;;/h3-12H,13-16H2,1-2H3;3-6,8-11H,7,12-15H2,1-2H3;3-6,8-12H,7,13-14H2,1-2H3;2-5,7-10,12-13,19-20H,6,11,14H2,1H3;2-5,7-10,19H,6,11-14H2,1H3;1-2H3;2*1H;4*1H2/b8-7+;;17-11+;;;;;;;;;
InChIKeyCOWMOUTVVKUJNN-DBVTYQPMSA-N
MW1581.07 g/mol
LogP18.29
Rot. Bonds19

About (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;but-2-yne;(E)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylbut-2-en-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine;tetrahydrate;dihydrochloride

(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;but-2-yne;(E)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylbut-2-en-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine;tetrahydrate;dihydrochloride (PubChem CID 158368491) has the molecular formula C99H128Cl2N8O5 and a molecular weight of 1581.07 g/mol. Its IUPAC name is (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;but-2-yne;(E)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylbut-2-en-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine;tetrahydrate;dihydrochloride.

Molecular Properties

Compound Name(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;but-2-yne;(E)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylbut-2-en-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine;tetrahydrate;dihydrochloride
PubChem CID158368491
Molecular FormulaC99H128Cl2N8O5
Molecular Weight1581.07 g/mol
Exact Mass1578.94
IUPAC Name(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;but-2-yne;(E)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylbut-2-en-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine;tetrahydrate;dihydrochloride
SMILESCC#CC.CN(C)C/C=C/CN1c2ccccc2CCc2ccccc21.CN(C)CC/C=C1\c2ccccc2COc2ccccc21.CN(C)CCCN1c2ccccc2CCc2ccccc21.CNCCCC1c2ccccc2C=Cc2ccccc21.CNCCCN1c2ccccc2CCc2ccccc21.Cl.Cl.O.O.O.O
InChIInChI=1S/C20H24N2.C19H24N2.C19H21NO.C19H21N.C18H22N2.C4H6.2ClH.4H2O/c1-21(2)15-7-8-16-22-19-11-5-3-9-17(19)13-14-18-10-4-6-12-20(18)22;1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21;1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19;1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20;1-3-4-2;;;;;;/h3-12H,13-16H2,1-2H3;3-6,8-11H,7,12-15H2,1-2H3;3-6,8-12H,7,13-14H2,1-2H3;2-5,7-10,12-13,19-20H,6,11,14H2,1H3;2-5,7-10,19H,6,11-14H2,1H3;1-2H3;2*1H;4*1H2/b8-7+;;17-11+;;;;;;;;;
InChIKeyCOWMOUTVVKUJNN-DBVTYQPMSA-N
XLogP18.29
TPSA178.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001581.07
LogP ≤ 518.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;but-2-yne;(E)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylbut-2-en-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine;tetrahydrate;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;but-2-yne;(E)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylbut-2-en-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine;tetrahydrate;dihydrochloride?
The IUPAC name of (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;but-2-yne;(E)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylbut-2-en-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine;tetrahydrate;dihydrochloride (CID 158368491) is (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;but-2-yne;(E)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylbut-2-en-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine;tetrahydrate;dihydrochloride.
What is the SMILES notation for (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;but-2-yne;(E)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylbut-2-en-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine;tetrahydrate;dihydrochloride?
The canonical SMILES for (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;but-2-yne;(E)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylbut-2-en-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine;tetrahydrate;dihydrochloride is CC#CC.CN(C)C/C=C/CN1c2ccccc2CCc2ccccc21.CN(C)CC/C=C1\c2ccccc2COc2ccccc21.CN(C)CCCN1c2ccccc2CCc2ccccc21.CNCCCC1c2ccccc2C=Cc2ccccc21.CNCCCN1c2ccccc2CCc2ccccc21.Cl.Cl.O.O.O.O.
What is the InChIKey of (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;but-2-yne;(E)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylbut-2-en-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine;tetrahydrate;dihydrochloride?
The InChIKey is COWMOUTVVKUJNN-DBVTYQPMSA-N. The full InChI is InChI=1S/C20H24N2.C19H24N2.C19H21NO.C19H21N.C18H22N2.C4H6.2ClH.4H2O/c1-21(2)15-7-8-16-22-19-11-5-3-9-17(19)13-14-18-10-4-6-12-20(18)22;1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21;1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19;1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20;1-3-4-2;;;;;;/h3-12H,13-16H2,1-2H3;3-6,8-11H,7,12-15H2,1-2H3;3-6,8-12H,7,13-14H2,1-2H3;2-5,7-10,12-13,19-20H,6,11,14H2,1H3;2-5,7-10,19H,6,11-14H2,1H3;1-2H3;2*1H;4*1H2/b8-7+;;17-11+;;;;;;;;;.
What are the key properties of (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;but-2-yne;(E)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylbut-2-en-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine;tetrahydrate;dihydrochloride?
(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;but-2-yne;(E)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylbut-2-en-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine;tetrahydrate;dihydrochloride has a molecular weight of 1581.07 g/mol, XLogP of 18.29, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;but-2-yne;(E)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylbut-2-en-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine;tetrahydrate;dihydrochloride is sourced from PubChem (CID 158368491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).