1,1,3,3-tetrakis(2-methyloctan-2-yl)guanidine

C37H77N3 — CID 121302639

IUPAC1,1,3,3-tetrakis(2-methyloctan-2-yl)guanidine
SMILES[H]N=C(N(C(C)(C)CCCCCC)C(C)(C)CCCCCC)N(C(C)(C)CCCCCC)C(C)(C)CCCCCC
InChIInChI=1S/C37H77N3/c1-13-17-21-25-29-34(5,6)39(35(7,8)30-26-22-18-14-2)33(38)40(36(9,10)31-27-23-19-15-3)37(11,12)32-28-24-20-16-4/h38H,13-32H2,1-12H3
InChIKeyAHHIXWNWFPLYOT-UHFFFAOYSA-N
MW564.04 g/mol
LogP12.52
Rot. Bonds24

About 1,1,3,3-tetrakis(2-methyloctan-2-yl)guanidine

1,1,3,3-tetrakis(2-methyloctan-2-yl)guanidine (PubChem CID 121302639) has the molecular formula C37H77N3 and a molecular weight of 564.04 g/mol. Its IUPAC name is 1,1,3,3-tetrakis(2-methyloctan-2-yl)guanidine.

Molecular Properties

Compound Name1,1,3,3-tetrakis(2-methyloctan-2-yl)guanidine
PubChem CID121302639
Molecular FormulaC37H77N3
Molecular Weight564.04 g/mol
Exact Mass563.61
IUPAC Name1,1,3,3-tetrakis(2-methyloctan-2-yl)guanidine
SMILES[H]N=C(N(C(C)(C)CCCCCC)C(C)(C)CCCCCC)N(C(C)(C)CCCCCC)C(C)(C)CCCCCC
InChIInChI=1S/C37H77N3/c1-13-17-21-25-29-34(5,6)39(35(7,8)30-26-22-18-14-2)33(38)40(36(9,10)31-27-23-19-15-3)37(11,12)32-28-24-20-16-4/h38H,13-32H2,1-12H3
InChIKeyAHHIXWNWFPLYOT-UHFFFAOYSA-N
XLogP12.52
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.04
LogP ≤ 512.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

N-methyl-N-(2-methylnonan-2-yl)hydroxylamine
CID 159576424
N-ethyl-2-methyl-N-(2-methyloctan-2-yl)octan-2-amine
CID 139724053
N-ethyl-2-methyl-N-(2-methyldodecan-2-yl)dodecan-2-amine
CID 139723254
N,N,2-trimethyltridecan-2-amine;hydrochloride
CID 175023190
N-hexyl-2-methyl-N-(2-methylheptadecan-2-yl)heptadecan-2-amine
CID 139723065
N,N-bis(2-methylnonan-2-yl)heptadecan-1-amine
CID 139724071
2-methyl-N-(2-methyltridecan-2-yl)-N-nonyltridecan-2-amine
CID 139723690
N,N-bis(2-methyloctan-2-yl)pentadecan-1-amine
CID 139723897
2-methyl-N-(2-methylundecan-2-yl)-N-nonylundecan-2-amine
CID 139723201
2-methyl-N,N-dioctyloctan-2-amine
CID 139723132
N-hexadecyl-N-(2-methyldodecan-2-yl)hexadecan-1-amine
CID 139722634
N-dodecyl-N-(2-methyldecan-2-yl)dodecan-1-amine
CID 139723218

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetrakis(2-methyloctan-2-yl)guanidine?
The IUPAC name of 1,1,3,3-tetrakis(2-methyloctan-2-yl)guanidine (CID 121302639) is 1,1,3,3-tetrakis(2-methyloctan-2-yl)guanidine.
What is the SMILES notation for 1,1,3,3-tetrakis(2-methyloctan-2-yl)guanidine?
The canonical SMILES for 1,1,3,3-tetrakis(2-methyloctan-2-yl)guanidine is [H]N=C(N(C(C)(C)CCCCCC)C(C)(C)CCCCCC)N(C(C)(C)CCCCCC)C(C)(C)CCCCCC.
What is the InChIKey of 1,1,3,3-tetrakis(2-methyloctan-2-yl)guanidine?
The InChIKey is AHHIXWNWFPLYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H77N3/c1-13-17-21-25-29-34(5,6)39(35(7,8)30-26-22-18-14-2)33(38)40(36(9,10)31-27-23-19-15-3)37(11,12)32-28-24-20-16-4/h38H,13-32H2,1-12H3.
What are the key properties of 1,1,3,3-tetrakis(2-methyloctan-2-yl)guanidine?
1,1,3,3-tetrakis(2-methyloctan-2-yl)guanidine has a molecular weight of 564.04 g/mol, XLogP of 12.52, 24 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetrakis(2-methyloctan-2-yl)guanidine is sourced from PubChem (CID 121302639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).