3,5-diamino-6-methylpyrazine-2-carbaldehyde;1-[4-(4-ethoxyphenyl)butyl]-2-methylguanidine;methanol;4-(2-methyl-1,3-dioxolan-4-yl)butan-1-amine

C29H52N8O5 — CID 143046456

IUPAC3,5-diamino-6-methylpyrazine-2-carbaldehyde;1-[4-(4-ethoxyphenyl)butyl]-2-methylguanidine;methanol;4-(2-methyl-1,3-dioxolan-4-yl)butan-1-amine
SMILESCC1OCC(CCCCN)O1.CCOc1ccc(CCCCN/C(N)=N/C)cc1.CO.Cc1nc(C=O)c(N)nc1N
InChIInChI=1S/C14H23N3O.C8H17NO2.C6H8N4O.CH4O/c1-3-18-13-9-7-12(8-10-13)6-4-5-11-17-14(15)16-2;1-7-10-6-8(11-7)4-2-3-5-9;1-3-5(7)10-6(8)4(2-11)9-3;1-2/h7-10H,3-6,11H2,1-2H3,(H3,15,16,17);7-8H,2-6,9H2,1H3;2H,1H3,(H4,7,8,10);2H,1H3
InChIKeyUNBNVRXFFAPVSF-UHFFFAOYSA-N
MW592.79 g/mol
LogP2.19
Rot. Bonds12

About 3,5-diamino-6-methylpyrazine-2-carbaldehyde;1-[4-(4-ethoxyphenyl)butyl]-2-methylguanidine;methanol;4-(2-methyl-1,3-dioxolan-4-yl)butan-1-amine

3,5-diamino-6-methylpyrazine-2-carbaldehyde;1-[4-(4-ethoxyphenyl)butyl]-2-methylguanidine;methanol;4-(2-methyl-1,3-dioxolan-4-yl)butan-1-amine (PubChem CID 143046456) has the molecular formula C29H52N8O5 and a molecular weight of 592.79 g/mol. Its IUPAC name is 3,5-diamino-6-methylpyrazine-2-carbaldehyde;1-[4-(4-ethoxyphenyl)butyl]-2-methylguanidine;methanol;4-(2-methyl-1,3-dioxolan-4-yl)butan-1-amine.

Molecular Properties

Compound Name3,5-diamino-6-methylpyrazine-2-carbaldehyde;1-[4-(4-ethoxyphenyl)butyl]-2-methylguanidine;methanol;4-(2-methyl-1,3-dioxolan-4-yl)butan-1-amine
PubChem CID143046456
Molecular FormulaC29H52N8O5
Molecular Weight592.79 g/mol
Exact Mass592.41
IUPAC Name3,5-diamino-6-methylpyrazine-2-carbaldehyde;1-[4-(4-ethoxyphenyl)butyl]-2-methylguanidine;methanol;4-(2-methyl-1,3-dioxolan-4-yl)butan-1-amine
SMILESCC1OCC(CCCCN)O1.CCOc1ccc(CCCCN/C(N)=N/C)cc1.CO.Cc1nc(C=O)c(N)nc1N
InChIInChI=1S/C14H23N3O.C8H17NO2.C6H8N4O.CH4O/c1-3-18-13-9-7-12(8-10-13)6-4-5-11-17-14(15)16-2;1-7-10-6-8(11-7)4-2-3-5-9;1-3-5(7)10-6(8)4(2-11)9-3;1-2/h7-10H,3-6,11H2,1-2H3,(H3,15,16,17);7-8H,2-6,9H2,1H3;2H,1H3,(H4,7,8,10);2H,1H3
InChIKeyUNBNVRXFFAPVSF-UHFFFAOYSA-N
XLogP2.19
TPSA219.24 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500592.79
LogP ≤ 52.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-methylpyrazine-2-carbaldehyde;1-[4-(4-ethoxyphenyl)butyl]-2-methylguanidine;methanol;4-(2-methyl-1,3-dioxolan-4-yl)butan-1-amine?
The IUPAC name of 3,5-diamino-6-methylpyrazine-2-carbaldehyde;1-[4-(4-ethoxyphenyl)butyl]-2-methylguanidine;methanol;4-(2-methyl-1,3-dioxolan-4-yl)butan-1-amine (CID 143046456) is 3,5-diamino-6-methylpyrazine-2-carbaldehyde;1-[4-(4-ethoxyphenyl)butyl]-2-methylguanidine;methanol;4-(2-methyl-1,3-dioxolan-4-yl)butan-1-amine.
What is the SMILES notation for 3,5-diamino-6-methylpyrazine-2-carbaldehyde;1-[4-(4-ethoxyphenyl)butyl]-2-methylguanidine;methanol;4-(2-methyl-1,3-dioxolan-4-yl)butan-1-amine?
The canonical SMILES for 3,5-diamino-6-methylpyrazine-2-carbaldehyde;1-[4-(4-ethoxyphenyl)butyl]-2-methylguanidine;methanol;4-(2-methyl-1,3-dioxolan-4-yl)butan-1-amine is CC1OCC(CCCCN)O1.CCOc1ccc(CCCCN/C(N)=N/C)cc1.CO.Cc1nc(C=O)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-methylpyrazine-2-carbaldehyde;1-[4-(4-ethoxyphenyl)butyl]-2-methylguanidine;methanol;4-(2-methyl-1,3-dioxolan-4-yl)butan-1-amine?
The InChIKey is UNBNVRXFFAPVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O.C8H17NO2.C6H8N4O.CH4O/c1-3-18-13-9-7-12(8-10-13)6-4-5-11-17-14(15)16-2;1-7-10-6-8(11-7)4-2-3-5-9;1-3-5(7)10-6(8)4(2-11)9-3;1-2/h7-10H,3-6,11H2,1-2H3,(H3,15,16,17);7-8H,2-6,9H2,1H3;2H,1H3,(H4,7,8,10);2H,1H3.
What are the key properties of 3,5-diamino-6-methylpyrazine-2-carbaldehyde;1-[4-(4-ethoxyphenyl)butyl]-2-methylguanidine;methanol;4-(2-methyl-1,3-dioxolan-4-yl)butan-1-amine?
3,5-diamino-6-methylpyrazine-2-carbaldehyde;1-[4-(4-ethoxyphenyl)butyl]-2-methylguanidine;methanol;4-(2-methyl-1,3-dioxolan-4-yl)butan-1-amine has a molecular weight of 592.79 g/mol, XLogP of 2.19, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-methylpyrazine-2-carbaldehyde;1-[4-(4-ethoxyphenyl)butyl]-2-methylguanidine;methanol;4-(2-methyl-1,3-dioxolan-4-yl)butan-1-amine is sourced from PubChem (CID 143046456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).