acetylene;6-bromo-1-(ethylaminomethyl)naphthalen-2-ol;(6Z)-2-methylocta-2,6-diene;naphthalene

C34H40BrNO — CID 143242745

IUPACacetylene;6-bromo-1-(ethylaminomethyl)naphthalen-2-ol;(6Z)-2-methylocta-2,6-diene;naphthalene
SMILESC#C.C/C=C\CCC=C(C)C.CCNCc1c(O)ccc2cc(Br)ccc12.c1ccc2ccccc2c1
InChIInChI=1S/C13H14BrNO.C10H8.C9H16.C2H2/c1-2-15-8-12-11-5-4-10(14)7-9(11)3-6-13(12)16;1-2-6-10-8-4-3-7-9(10)5-1;1-4-5-6-7-8-9(2)3;1-2/h3-7,15-16H,2,8H2,1H3;1-8H;4-5,8H,6-7H2,1-3H3;1-2H/b;;5-4-;
InChIKeyTVQIJQVKWNCSDG-DAGQCUGQSA-N
MW558.60 g/mol
LogP9.82
Rot. Bonds6

About acetylene;6-bromo-1-(ethylaminomethyl)naphthalen-2-ol;(6Z)-2-methylocta-2,6-diene;naphthalene

acetylene;6-bromo-1-(ethylaminomethyl)naphthalen-2-ol;(6Z)-2-methylocta-2,6-diene;naphthalene (PubChem CID 143242745) has the molecular formula C34H40BrNO and a molecular weight of 558.60 g/mol. Its IUPAC name is acetylene;6-bromo-1-(ethylaminomethyl)naphthalen-2-ol;(6Z)-2-methylocta-2,6-diene;naphthalene.

Molecular Properties

Compound Nameacetylene;6-bromo-1-(ethylaminomethyl)naphthalen-2-ol;(6Z)-2-methylocta-2,6-diene;naphthalene
PubChem CID143242745
Molecular FormulaC34H40BrNO
Molecular Weight558.60 g/mol
Exact Mass557.23
IUPAC Nameacetylene;6-bromo-1-(ethylaminomethyl)naphthalen-2-ol;(6Z)-2-methylocta-2,6-diene;naphthalene
SMILESC#C.C/C=C\CCC=C(C)C.CCNCc1c(O)ccc2cc(Br)ccc12.c1ccc2ccccc2c1
InChIInChI=1S/C13H14BrNO.C10H8.C9H16.C2H2/c1-2-15-8-12-11-5-4-10(14)7-9(11)3-6-13(12)16;1-2-6-10-8-4-3-7-9(10)5-1;1-4-5-6-7-8-9(2)3;1-2/h3-7,15-16H,2,8H2,1H3;1-8H;4-5,8H,6-7H2,1-3H3;1-2H/b;;5-4-;
InChIKeyTVQIJQVKWNCSDG-DAGQCUGQSA-N
XLogP9.82
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.60
LogP ≤ 59.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(6-bromo-2-hydroxynaphthalen-1-yl)propanal
CID 117447356
1-benzyl-6-bromonaphthalen-2-ol
CID 132564991
1-[(E)-but-2-enyl]naphthalen-2-ol
CID 11564655
1-[[(5-bromopyridin-1-ium-2-yl)amino]methyl]naphthalen-2-ol
CID 6957100
1-[(2,2-dimethylpropylamino)methyl]naphthalen-2-ol
CID 61166416
1-[(octylamino)methyl]naphthalen-2-ol
CID 44531481
1-[[(2-hydroxy-2-methylpropyl)amino]methyl]naphthalen-2-ol
CID 63933523
1-[(pent-3-ynylamino)methyl]naphthalen-2-ol
CID 116642987
N-[(4-bromonaphthalen-2-yl)methyl]ethanamine
CID 54171502
1-[[(2-methylphenyl)methylamino]methyl]naphthalen-2-ol
CID 60912931
6-bromo-1-[(1-hydroxycyclopropyl)methyl]naphthalen-2-ol
CID 117473030
1-[(3-methylsulfonylpropylamino)methyl]naphthalen-2-ol
CID 61019837

Frequently Asked Questions

What is the IUPAC name of acetylene;6-bromo-1-(ethylaminomethyl)naphthalen-2-ol;(6Z)-2-methylocta-2,6-diene;naphthalene?
The IUPAC name of acetylene;6-bromo-1-(ethylaminomethyl)naphthalen-2-ol;(6Z)-2-methylocta-2,6-diene;naphthalene (CID 143242745) is acetylene;6-bromo-1-(ethylaminomethyl)naphthalen-2-ol;(6Z)-2-methylocta-2,6-diene;naphthalene.
What is the SMILES notation for acetylene;6-bromo-1-(ethylaminomethyl)naphthalen-2-ol;(6Z)-2-methylocta-2,6-diene;naphthalene?
The canonical SMILES for acetylene;6-bromo-1-(ethylaminomethyl)naphthalen-2-ol;(6Z)-2-methylocta-2,6-diene;naphthalene is C#C.C/C=C\CCC=C(C)C.CCNCc1c(O)ccc2cc(Br)ccc12.c1ccc2ccccc2c1.
What is the InChIKey of acetylene;6-bromo-1-(ethylaminomethyl)naphthalen-2-ol;(6Z)-2-methylocta-2,6-diene;naphthalene?
The InChIKey is TVQIJQVKWNCSDG-DAGQCUGQSA-N. The full InChI is InChI=1S/C13H14BrNO.C10H8.C9H16.C2H2/c1-2-15-8-12-11-5-4-10(14)7-9(11)3-6-13(12)16;1-2-6-10-8-4-3-7-9(10)5-1;1-4-5-6-7-8-9(2)3;1-2/h3-7,15-16H,2,8H2,1H3;1-8H;4-5,8H,6-7H2,1-3H3;1-2H/b;;5-4-;.
What are the key properties of acetylene;6-bromo-1-(ethylaminomethyl)naphthalen-2-ol;(6Z)-2-methylocta-2,6-diene;naphthalene?
acetylene;6-bromo-1-(ethylaminomethyl)naphthalen-2-ol;(6Z)-2-methylocta-2,6-diene;naphthalene has a molecular weight of 558.60 g/mol, XLogP of 9.82, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;6-bromo-1-(ethylaminomethyl)naphthalen-2-ol;(6Z)-2-methylocta-2,6-diene;naphthalene is sourced from PubChem (CID 143242745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).