N-[2-[(4-amino-2-methylbutyl)amino]ethyl]-2-methylbutane-1,4-diamine;7-thiabicyclo[4.2.0]octa-1,3,5-triene

C19H36N4S — CID 70397640

IUPACN-[2-[(4-amino-2-methylbutyl)amino]ethyl]-2-methylbutane-1,4-diamine;7-thiabicyclo[4.2.0]octa-1,3,5-triene
SMILESCC(CCN)CNCCNCC(C)CCN.c1ccc2c(c1)CS2
InChIInChI=1S/C12H30N4.C7H6S/c1-11(3-5-13)9-15-7-8-16-10-12(2)4-6-14;1-2-4-7-6(3-1)5-8-7/h11-12,15-16H,3-10,13-14H2,1-2H3;1-4H,5H2
InChIKeyQRXMYXXGMKFVQU-UHFFFAOYSA-N
MW352.59 g/mol
LogP2.43
Rot. Bonds11

About N-[2-[(4-amino-2-methylbutyl)amino]ethyl]-2-methylbutane-1,4-diamine;7-thiabicyclo[4.2.0]octa-1,3,5-triene

N-[2-[(4-amino-2-methylbutyl)amino]ethyl]-2-methylbutane-1,4-diamine;7-thiabicyclo[4.2.0]octa-1,3,5-triene (PubChem CID 70397640) has the molecular formula C19H36N4S and a molecular weight of 352.59 g/mol. Its IUPAC name is N-[2-[(4-amino-2-methylbutyl)amino]ethyl]-2-methylbutane-1,4-diamine;7-thiabicyclo[4.2.0]octa-1,3,5-triene.

Molecular Properties

Compound NameN-[2-[(4-amino-2-methylbutyl)amino]ethyl]-2-methylbutane-1,4-diamine;7-thiabicyclo[4.2.0]octa-1,3,5-triene
PubChem CID70397640
Molecular FormulaC19H36N4S
Molecular Weight352.59 g/mol
Exact Mass352.27
IUPAC NameN-[2-[(4-amino-2-methylbutyl)amino]ethyl]-2-methylbutane-1,4-diamine;7-thiabicyclo[4.2.0]octa-1,3,5-triene
SMILESCC(CCN)CNCCNCC(C)CCN.c1ccc2c(c1)CS2
InChIInChI=1S/C12H30N4.C7H6S/c1-11(3-5-13)9-15-7-8-16-10-12(2)4-6-14;1-2-4-7-6(3-1)5-8-7/h11-12,15-16H,3-10,13-14H2,1-2H3;1-4H,5H2
InChIKeyQRXMYXXGMKFVQU-UHFFFAOYSA-N
XLogP2.43
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.59
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-amino-2-methylbutyl)amino]ethyl]-2-methylbutane-1,4-diamine;7-thiabicyclo[4.2.0]octa-1,3,5-triene?
The IUPAC name of N-[2-[(4-amino-2-methylbutyl)amino]ethyl]-2-methylbutane-1,4-diamine;7-thiabicyclo[4.2.0]octa-1,3,5-triene (CID 70397640) is N-[2-[(4-amino-2-methylbutyl)amino]ethyl]-2-methylbutane-1,4-diamine;7-thiabicyclo[4.2.0]octa-1,3,5-triene.
What is the SMILES notation for N-[2-[(4-amino-2-methylbutyl)amino]ethyl]-2-methylbutane-1,4-diamine;7-thiabicyclo[4.2.0]octa-1,3,5-triene?
The canonical SMILES for N-[2-[(4-amino-2-methylbutyl)amino]ethyl]-2-methylbutane-1,4-diamine;7-thiabicyclo[4.2.0]octa-1,3,5-triene is CC(CCN)CNCCNCC(C)CCN.c1ccc2c(c1)CS2.
What is the InChIKey of N-[2-[(4-amino-2-methylbutyl)amino]ethyl]-2-methylbutane-1,4-diamine;7-thiabicyclo[4.2.0]octa-1,3,5-triene?
The InChIKey is QRXMYXXGMKFVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H30N4.C7H6S/c1-11(3-5-13)9-15-7-8-16-10-12(2)4-6-14;1-2-4-7-6(3-1)5-8-7/h11-12,15-16H,3-10,13-14H2,1-2H3;1-4H,5H2.
What are the key properties of N-[2-[(4-amino-2-methylbutyl)amino]ethyl]-2-methylbutane-1,4-diamine;7-thiabicyclo[4.2.0]octa-1,3,5-triene?
N-[2-[(4-amino-2-methylbutyl)amino]ethyl]-2-methylbutane-1,4-diamine;7-thiabicyclo[4.2.0]octa-1,3,5-triene has a molecular weight of 352.59 g/mol, XLogP of 2.43, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-amino-2-methylbutyl)amino]ethyl]-2-methylbutane-1,4-diamine;7-thiabicyclo[4.2.0]octa-1,3,5-triene is sourced from PubChem (CID 70397640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).