butane;heptan-3-one;1-methylselanylhexan-2-one;2-methylselanyl-N-[2-(1-propyltriazol-4-yl)ethyl]acetamide;N-[2-(1-propyltriazol-4-yl)ethyl]propanamide

C38H74N8O4Se2 — CID 157140985

IUPACbutane;heptan-3-one;1-methylselanylhexan-2-one;2-methylselanyl-N-[2-(1-propyltriazol-4-yl)ethyl]acetamide;N-[2-(1-propyltriazol-4-yl)ethyl]propanamide
SMILESCCCC.CCCCC(=O)CC.CCCCC(=O)C[Se]C.CCCn1cc(CCNC(=O)CC)nn1.CCCn1cc(CCNC(=O)C[Se]C)nn1
InChIInChI=1S/C10H18N4OSe.C10H18N4O.C7H14OSe.C7H14O.C4H10/c1-3-6-14-7-9(12-13-14)4-5-11-10(15)8-16-2;1-3-7-14-8-9(12-13-14)5-6-11-10(15)4-2;1-3-4-5-7(8)6-9-2;1-3-5-6-7(8)4-2;1-3-4-2/h7H,3-6,8H2,1-2H3,(H,11,15);8H,3-7H2,1-2H3,(H,11,15);3-6H2,1-2H3;3-6H2,1-2H3;3-4H2,1-2H3
InChIKeyAKELJHKMQZTWKO-UHFFFAOYSA-N
MW864.98 g/mol
LogP7.15
Rot. Bonds23

About butane;heptan-3-one;1-methylselanylhexan-2-one;2-methylselanyl-N-[2-(1-propyltriazol-4-yl)ethyl]acetamide;N-[2-(1-propyltriazol-4-yl)ethyl]propanamide

butane;heptan-3-one;1-methylselanylhexan-2-one;2-methylselanyl-N-[2-(1-propyltriazol-4-yl)ethyl]acetamide;N-[2-(1-propyltriazol-4-yl)ethyl]propanamide (PubChem CID 157140985) has the molecular formula C38H74N8O4Se2 and a molecular weight of 864.98 g/mol. Its IUPAC name is butane;heptan-3-one;1-methylselanylhexan-2-one;2-methylselanyl-N-[2-(1-propyltriazol-4-yl)ethyl]acetamide;N-[2-(1-propyltriazol-4-yl)ethyl]propanamide.

Molecular Properties

Compound Namebutane;heptan-3-one;1-methylselanylhexan-2-one;2-methylselanyl-N-[2-(1-propyltriazol-4-yl)ethyl]acetamide;N-[2-(1-propyltriazol-4-yl)ethyl]propanamide
PubChem CID157140985
Molecular FormulaC38H74N8O4Se2
Molecular Weight864.98 g/mol
Exact Mass866.42
IUPAC Namebutane;heptan-3-one;1-methylselanylhexan-2-one;2-methylselanyl-N-[2-(1-propyltriazol-4-yl)ethyl]acetamide;N-[2-(1-propyltriazol-4-yl)ethyl]propanamide
SMILESCCCC.CCCCC(=O)CC.CCCCC(=O)C[Se]C.CCCn1cc(CCNC(=O)CC)nn1.CCCn1cc(CCNC(=O)C[Se]C)nn1
InChIInChI=1S/C10H18N4OSe.C10H18N4O.C7H14OSe.C7H14O.C4H10/c1-3-6-14-7-9(12-13-14)4-5-11-10(15)8-16-2;1-3-7-14-8-9(12-13-14)5-6-11-10(15)4-2;1-3-4-5-7(8)6-9-2;1-3-5-6-7(8)4-2;1-3-4-2/h7H,3-6,8H2,1-2H3,(H,11,15);8H,3-7H2,1-2H3,(H,11,15);3-6H2,1-2H3;3-6H2,1-2H3;3-4H2,1-2H3
InChIKeyAKELJHKMQZTWKO-UHFFFAOYSA-N
XLogP7.15
TPSA153.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.98
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze butane;heptan-3-one;1-methylselanylhexan-2-one;2-methylselanyl-N-[2-(1-propyltriazol-4-yl)ethyl]acetamide;N-[2-(1-propyltriazol-4-yl)ethyl]propanamide with MolForge

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Related Compounds

N-[2-[1-(3-aminopropyl)triazol-4-yl]ethyl]propanamide;ethane
CID 163400080
N-[3-[4-(aminomethyl)triazol-1-yl]propyl]pentanamide
CID 167455307
ethane;3-methyl-N-[4-(4-propyltriazol-1-yl)butyl]butanamide;10-[4-(2-methylpropyl)triazol-1-yl]decan-3-one
CID 164535699
N-[2-[2-[2-[2-[2-[1-(2-propoxyethyl)triazol-4-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 176686546
N-[2-[1-[3-(ethylamino)propyl]triazol-4-yl]ethyl]acetamide
CID 170201876
3-(1-nonyltriazol-4-yl)propanoic acid
CID 107460574
3-(1-dodecyltriazol-4-yl)propanamide
CID 138710438
2-[4-(2-hydroxyethyl)triazol-1-yl]-N-propylacetamide
CID 62399435
N-ethyl-3-[4-(2-hydroxyethyl)triazol-1-yl]propanamide
CID 62399822
4-[9-(1-propyltriazol-4-yl)nonylsulfanyl]butan-2-one
CID 121444425
3-[4-(4-methyl-3-oxopentyl)triazol-1-yl]-N-propylpropanamide;molecular hydrogen
CID 178007494
4-heptyl-1-octyltriazole
CID 146568784

Frequently Asked Questions

What is the IUPAC name of butane;heptan-3-one;1-methylselanylhexan-2-one;2-methylselanyl-N-[2-(1-propyltriazol-4-yl)ethyl]acetamide;N-[2-(1-propyltriazol-4-yl)ethyl]propanamide?
The IUPAC name of butane;heptan-3-one;1-methylselanylhexan-2-one;2-methylselanyl-N-[2-(1-propyltriazol-4-yl)ethyl]acetamide;N-[2-(1-propyltriazol-4-yl)ethyl]propanamide (CID 157140985) is butane;heptan-3-one;1-methylselanylhexan-2-one;2-methylselanyl-N-[2-(1-propyltriazol-4-yl)ethyl]acetamide;N-[2-(1-propyltriazol-4-yl)ethyl]propanamide.
What is the SMILES notation for butane;heptan-3-one;1-methylselanylhexan-2-one;2-methylselanyl-N-[2-(1-propyltriazol-4-yl)ethyl]acetamide;N-[2-(1-propyltriazol-4-yl)ethyl]propanamide?
The canonical SMILES for butane;heptan-3-one;1-methylselanylhexan-2-one;2-methylselanyl-N-[2-(1-propyltriazol-4-yl)ethyl]acetamide;N-[2-(1-propyltriazol-4-yl)ethyl]propanamide is CCCC.CCCCC(=O)CC.CCCCC(=O)C[Se]C.CCCn1cc(CCNC(=O)CC)nn1.CCCn1cc(CCNC(=O)C[Se]C)nn1.
What is the InChIKey of butane;heptan-3-one;1-methylselanylhexan-2-one;2-methylselanyl-N-[2-(1-propyltriazol-4-yl)ethyl]acetamide;N-[2-(1-propyltriazol-4-yl)ethyl]propanamide?
The InChIKey is AKELJHKMQZTWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4OSe.C10H18N4O.C7H14OSe.C7H14O.C4H10/c1-3-6-14-7-9(12-13-14)4-5-11-10(15)8-16-2;1-3-7-14-8-9(12-13-14)5-6-11-10(15)4-2;1-3-4-5-7(8)6-9-2;1-3-5-6-7(8)4-2;1-3-4-2/h7H,3-6,8H2,1-2H3,(H,11,15);8H,3-7H2,1-2H3,(H,11,15);3-6H2,1-2H3;3-6H2,1-2H3;3-4H2,1-2H3.
What are the key properties of butane;heptan-3-one;1-methylselanylhexan-2-one;2-methylselanyl-N-[2-(1-propyltriazol-4-yl)ethyl]acetamide;N-[2-(1-propyltriazol-4-yl)ethyl]propanamide?
butane;heptan-3-one;1-methylselanylhexan-2-one;2-methylselanyl-N-[2-(1-propyltriazol-4-yl)ethyl]acetamide;N-[2-(1-propyltriazol-4-yl)ethyl]propanamide has a molecular weight of 864.98 g/mol, XLogP of 7.15, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butane;heptan-3-one;1-methylselanylhexan-2-one;2-methylselanyl-N-[2-(1-propyltriazol-4-yl)ethyl]acetamide;N-[2-(1-propyltriazol-4-yl)ethyl]propanamide is sourced from PubChem (CID 157140985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).