ethane;N-[5-[2-(6-methylheptoxy)ethoxy]pentyl]acetamide;N-[3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]formamide

C34H74N6O4 — CID 155739514

IUPACethane;N-[5-[2-(6-methylheptoxy)ethoxy]pentyl]acetamide;N-[3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]formamide
SMILESCC.CC.CC.CC(=O)NCCCCCOCCOCCCCCC(C)C.CC(C)NCCc1cn(CCCNC=O)nn1
InChIInChI=1S/C17H35NO3.C11H21N5O.3C2H6/c1-16(2)10-6-4-8-12-20-14-15-21-13-9-5-7-11-18-17(3)19;1-10(2)13-6-4-11-8-16(15-14-11)7-3-5-12-9-17;3*1-2/h16H,4-15H2,1-3H3,(H,18,19);8-10,13H,3-7H2,1-2H3,(H,12,17);3*1-2H3
InChIKeyINYRCJIARNHMNC-UHFFFAOYSA-N
MW631.00 g/mol
LogP6.58
Rot. Bonds24

About ethane;N-[5-[2-(6-methylheptoxy)ethoxy]pentyl]acetamide;N-[3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]formamide

ethane;N-[5-[2-(6-methylheptoxy)ethoxy]pentyl]acetamide;N-[3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]formamide (PubChem CID 155739514) has the molecular formula C34H74N6O4 and a molecular weight of 631.00 g/mol. Its IUPAC name is ethane;N-[5-[2-(6-methylheptoxy)ethoxy]pentyl]acetamide;N-[3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]formamide.

Molecular Properties

Compound Nameethane;N-[5-[2-(6-methylheptoxy)ethoxy]pentyl]acetamide;N-[3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]formamide
PubChem CID155739514
Molecular FormulaC34H74N6O4
Molecular Weight631.00 g/mol
Exact Mass630.58
IUPAC Nameethane;N-[5-[2-(6-methylheptoxy)ethoxy]pentyl]acetamide;N-[3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]formamide
SMILESCC.CC.CC.CC(=O)NCCCCCOCCOCCCCCC(C)C.CC(C)NCCc1cn(CCCNC=O)nn1
InChIInChI=1S/C17H35NO3.C11H21N5O.3C2H6/c1-16(2)10-6-4-8-12-20-14-15-21-13-9-5-7-11-18-17(3)19;1-10(2)13-6-4-11-8-16(15-14-11)7-3-5-12-9-17;3*1-2/h16H,4-15H2,1-3H3,(H,18,19);8-10,13H,3-7H2,1-2H3,(H,12,17);3*1-2H3
InChIKeyINYRCJIARNHMNC-UHFFFAOYSA-N
XLogP6.58
TPSA119.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.00
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[5-[2-(6-methylheptoxy)ethoxy]pentyl]acetamide;N-[3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]formamide?
The IUPAC name of ethane;N-[5-[2-(6-methylheptoxy)ethoxy]pentyl]acetamide;N-[3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]formamide (CID 155739514) is ethane;N-[5-[2-(6-methylheptoxy)ethoxy]pentyl]acetamide;N-[3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]formamide.
What is the SMILES notation for ethane;N-[5-[2-(6-methylheptoxy)ethoxy]pentyl]acetamide;N-[3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]formamide?
The canonical SMILES for ethane;N-[5-[2-(6-methylheptoxy)ethoxy]pentyl]acetamide;N-[3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]formamide is CC.CC.CC.CC(=O)NCCCCCOCCOCCCCCC(C)C.CC(C)NCCc1cn(CCCNC=O)nn1.
What is the InChIKey of ethane;N-[5-[2-(6-methylheptoxy)ethoxy]pentyl]acetamide;N-[3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]formamide?
The InChIKey is INYRCJIARNHMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO3.C11H21N5O.3C2H6/c1-16(2)10-6-4-8-12-20-14-15-21-13-9-5-7-11-18-17(3)19;1-10(2)13-6-4-11-8-16(15-14-11)7-3-5-12-9-17;3*1-2/h16H,4-15H2,1-3H3,(H,18,19);8-10,13H,3-7H2,1-2H3,(H,12,17);3*1-2H3.
What are the key properties of ethane;N-[5-[2-(6-methylheptoxy)ethoxy]pentyl]acetamide;N-[3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]formamide?
ethane;N-[5-[2-(6-methylheptoxy)ethoxy]pentyl]acetamide;N-[3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]formamide has a molecular weight of 631.00 g/mol, XLogP of 6.58, 24 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[5-[2-(6-methylheptoxy)ethoxy]pentyl]acetamide;N-[3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]formamide is sourced from PubChem (CID 155739514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).