3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propyl]-N-(trideuteriomethyl)propan-1-amine;hydrochloride

C37H34ClN — CID 163322068

IUPAC3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propyl]-N-(trideuteriomethyl)propan-1-amine;hydrochloride
SMILESCl.[2H]C([2H])([2H])N(CCC=C1c2ccccc2C=Cc2ccccc21)CCC=C1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C37H33N.ClH/c1-38(26-10-20-36-32-16-6-2-12-28(32)22-23-29-13-3-7-17-33(29)36)27-11-21-37-34-18-8-4-14-30(34)24-25-31-15-5-9-19-35(31)37;/h2-9,12-25H,10-11,26-27H2,1H3;1H/i1D3;
InChIKeyOVXSVRYQVXHHKK-NIIDSAIPSA-N
MW531.16 g/mol
LogP9.35
Rot. Bonds7

About 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propyl]-N-(trideuteriomethyl)propan-1-amine;hydrochloride

3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propyl]-N-(trideuteriomethyl)propan-1-amine;hydrochloride (PubChem CID 163322068) has the molecular formula C37H34ClN and a molecular weight of 531.16 g/mol. Its IUPAC name is 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propyl]-N-(trideuteriomethyl)propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propyl]-N-(trideuteriomethyl)propan-1-amine;hydrochloride
PubChem CID163322068
Molecular FormulaC37H34ClN
Molecular Weight531.16 g/mol
Exact Mass530.26
IUPAC Name3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propyl]-N-(trideuteriomethyl)propan-1-amine;hydrochloride
SMILESCl.[2H]C([2H])([2H])N(CCC=C1c2ccccc2C=Cc2ccccc21)CCC=C1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C37H33N.ClH/c1-38(26-10-20-36-32-16-6-2-12-28(32)22-23-29-13-3-7-17-33(29)36)27-11-21-37-34-18-8-4-14-30(34)24-25-31-15-5-9-19-35(31)37;/h2-9,12-25H,10-11,26-27H2,1H3;1H/i1D3;
InChIKeyOVXSVRYQVXHHKK-NIIDSAIPSA-N
XLogP9.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.16
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propyl]-N-(trideuteriomethyl)propan-1-amine;hydrochloride with MolForge

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Related Compounds

bis(N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine);hydrochloride
CID 69259794
2-(3-bromopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene
CID 22998984
2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-5-ol
CID 57376953
N-dimethoxyphosphoryl-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine
CID 58600382
(3Z)-3-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-N,N-dimethylpropan-1-amine
CID 143806381
3-(10,10-dimethylanthracen-9-ylidene)-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride
CID 172653286
(3E)-N,N-dimethyl-3-(5-methylsulfonyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)propan-1-amine
CID 6434977
3-(2-chlorothioxanthen-9-ylidene)-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride
CID 131707614
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;methane
CID 117064953
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine chloride
CID 18415560
(3E)-3-(2-chlorobenzo[c][1]benzazepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 6441602
N-benzyl-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrobromide
CID 10203224

Frequently Asked Questions

What is the IUPAC name of 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propyl]-N-(trideuteriomethyl)propan-1-amine;hydrochloride?
The IUPAC name of 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propyl]-N-(trideuteriomethyl)propan-1-amine;hydrochloride (CID 163322068) is 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propyl]-N-(trideuteriomethyl)propan-1-amine;hydrochloride.
What is the SMILES notation for 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propyl]-N-(trideuteriomethyl)propan-1-amine;hydrochloride?
The canonical SMILES for 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propyl]-N-(trideuteriomethyl)propan-1-amine;hydrochloride is Cl.[2H]C([2H])([2H])N(CCC=C1c2ccccc2C=Cc2ccccc21)CCC=C1c2ccccc2C=Cc2ccccc21.
What is the InChIKey of 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propyl]-N-(trideuteriomethyl)propan-1-amine;hydrochloride?
The InChIKey is OVXSVRYQVXHHKK-NIIDSAIPSA-N. The full InChI is InChI=1S/C37H33N.ClH/c1-38(26-10-20-36-32-16-6-2-12-28(32)22-23-29-13-3-7-17-33(29)36)27-11-21-37-34-18-8-4-14-30(34)24-25-31-15-5-9-19-35(31)37;/h2-9,12-25H,10-11,26-27H2,1H3;1H/i1D3;.
What are the key properties of 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propyl]-N-(trideuteriomethyl)propan-1-amine;hydrochloride?
3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propyl]-N-(trideuteriomethyl)propan-1-amine;hydrochloride has a molecular weight of 531.16 g/mol, XLogP of 9.35, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propyl]-N-(trideuteriomethyl)propan-1-amine;hydrochloride is sourced from PubChem (CID 163322068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).