[3-dodecoxy-4-[(trimethylazaniumyl)methyl]phenyl]-trimethylazanium

C25H48N2O+2 — CID 54768907

IUPAC[3-dodecoxy-4-[(trimethylazaniumyl)methyl]phenyl]-trimethylazanium
SMILESCCCCCCCCCCCCOc1cc([N+](C)(C)C)ccc1C[N+](C)(C)C
InChIInChI=1S/C25H48N2O/c1-8-9-10-11-12-13-14-15-16-17-20-28-25-21-24(27(5,6)7)19-18-23(25)22-26(2,3)4/h18-19,21H,8-17,20,22H2,1-7H3/q+2
InChIKeyIJIDBKGHBDBGJZ-UHFFFAOYSA-N
MW392.67 g/mol
LogP6.39
Rot. Bonds15

About [3-dodecoxy-4-[(trimethylazaniumyl)methyl]phenyl]-trimethylazanium

[3-dodecoxy-4-[(trimethylazaniumyl)methyl]phenyl]-trimethylazanium (PubChem CID 54768907) has the molecular formula C25H48N2O+2 and a molecular weight of 392.67 g/mol. Its IUPAC name is [3-dodecoxy-4-[(trimethylazaniumyl)methyl]phenyl]-trimethylazanium.

Molecular Properties

Compound Name[3-dodecoxy-4-[(trimethylazaniumyl)methyl]phenyl]-trimethylazanium
PubChem CID54768907
Molecular FormulaC25H48N2O+2
Molecular Weight392.67 g/mol
Exact Mass392.38
IUPAC Name[3-dodecoxy-4-[(trimethylazaniumyl)methyl]phenyl]-trimethylazanium
SMILESCCCCCCCCCCCCOc1cc([N+](C)(C)C)ccc1C[N+](C)(C)C
InChIInChI=1S/C25H48N2O/c1-8-9-10-11-12-13-14-15-16-17-20-28-25-21-24(27(5,6)7)19-18-23(25)22-26(2,3)4/h18-19,21H,8-17,20,22H2,1-7H3/q+2
InChIKeyIJIDBKGHBDBGJZ-UHFFFAOYSA-N
XLogP6.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.67
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[[2-octadecoxy-4-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium dibromide
CID 56675513
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
CID 14937397
(3,4-dihexadecoxyphenyl)methyl-[4-[(3,4-dihexadecoxyphenyl)methyl-dimethylazaniumyl]butyl]-dimethylazanium
CID 101420836
[2,4-di(docosoxy)phenyl]methanamine
CID 66652643
1,4,5,8-tetrahexoxyanthracene
CID 101142141
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
(2-dihexoxyboranyloxy-5-fluorophenyl)methyl-trimethylazanium
CID 139927721
4,9,14,19,24,29,31,33,35,37,39,41-dodecaoctoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene
CID 56647445
1,2-bis(bromomethyl)-4,5-dipentoxybenzene
CID 141467744
1,4-bis(chloromethyl)-2,5-dipentoxybenzene
CID 71342783

Frequently Asked Questions

What is the IUPAC name of [3-dodecoxy-4-[(trimethylazaniumyl)methyl]phenyl]-trimethylazanium?
The IUPAC name of [3-dodecoxy-4-[(trimethylazaniumyl)methyl]phenyl]-trimethylazanium (CID 54768907) is [3-dodecoxy-4-[(trimethylazaniumyl)methyl]phenyl]-trimethylazanium.
What is the SMILES notation for [3-dodecoxy-4-[(trimethylazaniumyl)methyl]phenyl]-trimethylazanium?
The canonical SMILES for [3-dodecoxy-4-[(trimethylazaniumyl)methyl]phenyl]-trimethylazanium is CCCCCCCCCCCCOc1cc([N+](C)(C)C)ccc1C[N+](C)(C)C.
What is the InChIKey of [3-dodecoxy-4-[(trimethylazaniumyl)methyl]phenyl]-trimethylazanium?
The InChIKey is IJIDBKGHBDBGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N2O/c1-8-9-10-11-12-13-14-15-16-17-20-28-25-21-24(27(5,6)7)19-18-23(25)22-26(2,3)4/h18-19,21H,8-17,20,22H2,1-7H3/q+2.
What are the key properties of [3-dodecoxy-4-[(trimethylazaniumyl)methyl]phenyl]-trimethylazanium?
[3-dodecoxy-4-[(trimethylazaniumyl)methyl]phenyl]-trimethylazanium has a molecular weight of 392.67 g/mol, XLogP of 6.39, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-dodecoxy-4-[(trimethylazaniumyl)methyl]phenyl]-trimethylazanium is sourced from PubChem (CID 54768907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).