acetic acid;trimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyrimidin-1-ium-1-yl]propyl]azanium

C21H30N4O3+2 — CID 161005345

IUPACacetic acid;trimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyrimidin-1-ium-1-yl]propyl]azanium
SMILESCC(=O)O.CN1C(=Cc2cc[n+](CCC[N+](C)(C)C)cn2)Oc2ccccc21
InChIInChI=1S/C19H26N4O.C2H4O2/c1-21-17-8-5-6-9-18(17)24-19(21)14-16-10-12-22(15-20-16)11-7-13-23(2,3)4;1-2(3)4/h5-6,8-10,12,14-15H,7,11,13H2,1-4H3;1H3,(H,3,4)/q+2;
InChIKeyTWMNTMIYENLGEW-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.38
Rot. Bonds5

About acetic acid;trimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyrimidin-1-ium-1-yl]propyl]azanium

acetic acid;trimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyrimidin-1-ium-1-yl]propyl]azanium (PubChem CID 161005345) has the molecular formula C21H30N4O3+2 and a molecular weight of 386.50 g/mol. Its IUPAC name is acetic acid;trimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyrimidin-1-ium-1-yl]propyl]azanium.

Molecular Properties

Compound Nameacetic acid;trimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyrimidin-1-ium-1-yl]propyl]azanium
PubChem CID161005345
Molecular FormulaC21H30N4O3+2
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Nameacetic acid;trimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyrimidin-1-ium-1-yl]propyl]azanium
SMILESCC(=O)O.CN1C(=Cc2cc[n+](CCC[N+](C)(C)C)cn2)Oc2ccccc21
InChIInChI=1S/C19H26N4O.C2H4O2/c1-21-17-8-5-6-9-18(17)24-19(21)14-16-10-12-22(15-20-16)11-7-13-23(2,3)4;1-2(3)4/h5-6,8-10,12,14-15H,7,11,13H2,1-4H3;1H3,(H,3,4)/q+2;
InChIKeyTWMNTMIYENLGEW-UHFFFAOYSA-N
XLogP2.38
TPSA66.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;trimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyrimidin-1-ium-1-yl]propyl]azanium?
The IUPAC name of acetic acid;trimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyrimidin-1-ium-1-yl]propyl]azanium (CID 161005345) is acetic acid;trimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyrimidin-1-ium-1-yl]propyl]azanium.
What is the SMILES notation for acetic acid;trimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyrimidin-1-ium-1-yl]propyl]azanium?
The canonical SMILES for acetic acid;trimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyrimidin-1-ium-1-yl]propyl]azanium is CC(=O)O.CN1C(=Cc2cc[n+](CCC[N+](C)(C)C)cn2)Oc2ccccc21.
What is the InChIKey of acetic acid;trimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyrimidin-1-ium-1-yl]propyl]azanium?
The InChIKey is TWMNTMIYENLGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O.C2H4O2/c1-21-17-8-5-6-9-18(17)24-19(21)14-16-10-12-22(15-20-16)11-7-13-23(2,3)4;1-2(3)4/h5-6,8-10,12,14-15H,7,11,13H2,1-4H3;1H3,(H,3,4)/q+2;.
What are the key properties of acetic acid;trimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyrimidin-1-ium-1-yl]propyl]azanium?
acetic acid;trimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyrimidin-1-ium-1-yl]propyl]azanium has a molecular weight of 386.50 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;trimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyrimidin-1-ium-1-yl]propyl]azanium is sourced from PubChem (CID 161005345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).