trimethyl-[5-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl-[3-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl-pentylamino]propyl]amino]pentyl]azanium

C33H60N11O4+ — CID 138741478

IUPACtrimethyl-[5-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl-[3-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl-pentylamino]propyl]amino]pentyl]azanium
SMILESCCCCCN(CCCNC(=O)Nc1nc(C)cc(=O)[nH]1)CCCN(CCCCC[N+](C)(C)C)CCNC(=O)Nc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C33H59N11O4/c1-7-8-10-17-42(19-13-15-34-32(47)40-30-36-26(2)24-28(45)38-30)20-14-21-43(18-11-9-12-23-44(4,5)6)22-16-35-33(48)41-31-37-27(3)25-29(46)39-31/h24-25H,7-23H2,1-6H3,(H5-,34,35,36,37,38,39,40,41,45,46,47,48)/p+1
InChIKeyVZAXSSVBCBVGDS-UHFFFAOYSA-O
MW674.92 g/mol
LogP2.86
Rot. Bonds23

About trimethyl-[5-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl-[3-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl-pentylamino]propyl]amino]pentyl]azanium

trimethyl-[5-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl-[3-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl-pentylamino]propyl]amino]pentyl]azanium (PubChem CID 138741478) has the molecular formula C33H60N11O4+ and a molecular weight of 674.92 g/mol. Its IUPAC name is trimethyl-[5-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl-[3-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl-pentylamino]propyl]amino]pentyl]azanium.

Molecular Properties

Compound Nametrimethyl-[5-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl-[3-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl-pentylamino]propyl]amino]pentyl]azanium
PubChem CID138741478
Molecular FormulaC33H60N11O4+
Molecular Weight674.92 g/mol
Exact Mass674.48
IUPAC Nametrimethyl-[5-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl-[3-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl-pentylamino]propyl]amino]pentyl]azanium
SMILESCCCCCN(CCCNC(=O)Nc1nc(C)cc(=O)[nH]1)CCCN(CCCCC[N+](C)(C)C)CCNC(=O)Nc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C33H59N11O4/c1-7-8-10-17-42(19-13-15-34-32(47)40-30-36-26(2)24-28(45)38-30)20-14-21-43(18-11-9-12-23-44(4,5)6)22-16-35-33(48)41-31-37-27(3)25-29(46)39-31/h24-25H,7-23H2,1-6H3,(H5-,34,35,36,37,38,39,40,41,45,46,47,48)/p+1
InChIKeyVZAXSSVBCBVGDS-UHFFFAOYSA-O
XLogP2.86
TPSA180.24 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.92
LogP ≤ 52.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[5-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl-[3-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl-pentylamino]propyl]amino]pentyl]azanium?
The IUPAC name of trimethyl-[5-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl-[3-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl-pentylamino]propyl]amino]pentyl]azanium (CID 138741478) is trimethyl-[5-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl-[3-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl-pentylamino]propyl]amino]pentyl]azanium.
What is the SMILES notation for trimethyl-[5-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl-[3-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl-pentylamino]propyl]amino]pentyl]azanium?
The canonical SMILES for trimethyl-[5-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl-[3-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl-pentylamino]propyl]amino]pentyl]azanium is CCCCCN(CCCNC(=O)Nc1nc(C)cc(=O)[nH]1)CCCN(CCCCC[N+](C)(C)C)CCNC(=O)Nc1nc(C)cc(=O)[nH]1.
What is the InChIKey of trimethyl-[5-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl-[3-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl-pentylamino]propyl]amino]pentyl]azanium?
The InChIKey is VZAXSSVBCBVGDS-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H59N11O4/c1-7-8-10-17-42(19-13-15-34-32(47)40-30-36-26(2)24-28(45)38-30)20-14-21-43(18-11-9-12-23-44(4,5)6)22-16-35-33(48)41-31-37-27(3)25-29(46)39-31/h24-25H,7-23H2,1-6H3,(H5-,34,35,36,37,38,39,40,41,45,46,47,48)/p+1.
What are the key properties of trimethyl-[5-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl-[3-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl-pentylamino]propyl]amino]pentyl]azanium?
trimethyl-[5-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl-[3-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl-pentylamino]propyl]amino]pentyl]azanium has a molecular weight of 674.92 g/mol, XLogP of 2.86, 23 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[5-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl-[3-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl-pentylamino]propyl]amino]pentyl]azanium is sourced from PubChem (CID 138741478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).