1-[1-(6,7-dihydronaphthalen-1-yl)prop-2-ynyl]-3-[1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium

C29H31N2+ — CID 123804469

IUPAC1-[1-(6,7-dihydronaphthalen-1-yl)prop-2-ynyl]-3-[1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium
SMILESC#CC(c1cccc2c1=CCCC=2)[N+]1=CN(C(C)C2=c3ccccc3=CC(C)C2)CC1
InChIInChI=1S/C29H31N2/c1-4-29(27-15-9-12-23-10-5-7-13-25(23)27)31-17-16-30(20-31)22(3)28-19-21(2)18-24-11-6-8-14-26(24)28/h1,6,8-15,18,20-22,29H,5,7,16-17,19H2,2-3H3/q+1
InChIKeyLOJDBMRKNJHTRF-UHFFFAOYSA-N
MW407.58 g/mol
LogP2.13
Rot. Bonds4

About 1-[1-(6,7-dihydronaphthalen-1-yl)prop-2-ynyl]-3-[1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium

1-[1-(6,7-dihydronaphthalen-1-yl)prop-2-ynyl]-3-[1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium (PubChem CID 123804469) has the molecular formula C29H31N2+ and a molecular weight of 407.58 g/mol. Its IUPAC name is 1-[1-(6,7-dihydronaphthalen-1-yl)prop-2-ynyl]-3-[1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name1-[1-(6,7-dihydronaphthalen-1-yl)prop-2-ynyl]-3-[1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium
PubChem CID123804469
Molecular FormulaC29H31N2+
Molecular Weight407.58 g/mol
Exact Mass407.25
IUPAC Name1-[1-(6,7-dihydronaphthalen-1-yl)prop-2-ynyl]-3-[1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium
SMILESC#CC(c1cccc2c1=CCCC=2)[N+]1=CN(C(C)C2=c3ccccc3=CC(C)C2)CC1
InChIInChI=1S/C29H31N2/c1-4-29(27-15-9-12-23-10-5-7-13-25(23)27)31-17-16-30(20-31)22(3)28-19-21(2)18-24-11-6-8-14-26(24)28/h1,6,8-15,18,20-22,29H,5,7,16-17,19H2,2-3H3/q+1
InChIKeyLOJDBMRKNJHTRF-UHFFFAOYSA-N
XLogP2.13
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(6,7-dihydronaphthalen-1-yl)prop-2-ynyl]-3-[1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium?
The IUPAC name of 1-[1-(6,7-dihydronaphthalen-1-yl)prop-2-ynyl]-3-[1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium (CID 123804469) is 1-[1-(6,7-dihydronaphthalen-1-yl)prop-2-ynyl]-3-[1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for 1-[1-(6,7-dihydronaphthalen-1-yl)prop-2-ynyl]-3-[1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium?
The canonical SMILES for 1-[1-(6,7-dihydronaphthalen-1-yl)prop-2-ynyl]-3-[1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium is C#CC(c1cccc2c1=CCCC=2)[N+]1=CN(C(C)C2=c3ccccc3=CC(C)C2)CC1.
What is the InChIKey of 1-[1-(6,7-dihydronaphthalen-1-yl)prop-2-ynyl]-3-[1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium?
The InChIKey is LOJDBMRKNJHTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N2/c1-4-29(27-15-9-12-23-10-5-7-13-25(23)27)31-17-16-30(20-31)22(3)28-19-21(2)18-24-11-6-8-14-26(24)28/h1,6,8-15,18,20-22,29H,5,7,16-17,19H2,2-3H3/q+1.
What are the key properties of 1-[1-(6,7-dihydronaphthalen-1-yl)prop-2-ynyl]-3-[1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium?
1-[1-(6,7-dihydronaphthalen-1-yl)prop-2-ynyl]-3-[1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium has a molecular weight of 407.58 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6,7-dihydronaphthalen-1-yl)prop-2-ynyl]-3-[1-(3-methyl-2,3-dihydronaphthalen-1-yl)ethyl]-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 123804469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).