N-[(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride

C21H26ClN — CID 71434334

IUPACN-[(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride
SMILESCl.[2H]c1c([2H])c([2H])c2c(CN(C)CC=CC#CC(C)(C)C)c([2H])c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C21H25N.ClH/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19;/h5-7,9-14H,16-17H2,1-4H3;1H/i6D,7D,10D,11D,12D,13D,14D;
InChIKeyBWMISRWJRUSYEX-JOUZVVBCSA-N
MW334.94 g/mol
LogP5.30
Rot. Bonds4

About N-[(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride

N-[(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride (PubChem CID 71434334) has the molecular formula C21H26ClN and a molecular weight of 334.94 g/mol. Its IUPAC name is N-[(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride
PubChem CID71434334
Molecular FormulaC21H26ClN
Molecular Weight334.94 g/mol
Exact Mass334.22
IUPAC NameN-[(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride
SMILESCl.[2H]c1c([2H])c([2H])c2c(CN(C)CC=CC#CC(C)(C)C)c([2H])c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C21H25N.ClH/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19;/h5-7,9-14H,16-17H2,1-4H3;1H/i6D,7D,10D,11D,12D,13D,14D;
InChIKeyBWMISRWJRUSYEX-JOUZVVBCSA-N
XLogP5.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.94
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride?
The IUPAC name of N-[(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride (CID 71434334) is N-[(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride.
What is the SMILES notation for N-[(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride?
The canonical SMILES for N-[(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride is Cl.[2H]c1c([2H])c([2H])c2c(CN(C)CC=CC#CC(C)(C)C)c([2H])c([2H])c([2H])c2c1[2H].
What is the InChIKey of N-[(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride?
The InChIKey is BWMISRWJRUSYEX-JOUZVVBCSA-N. The full InChI is InChI=1S/C21H25N.ClH/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19;/h5-7,9-14H,16-17H2,1-4H3;1H/i6D,7D,10D,11D,12D,13D,14D;.
What are the key properties of N-[(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride?
N-[(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride has a molecular weight of 334.94 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride is sourced from PubChem (CID 71434334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).