1-[N'-[6-[[amino-[(E)-[amino-(2-ethylhexylamino)methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine

C26H56N10 — CID 176523220

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IUPAC1-[N'-[6-[[amino-[(E)-[amino-(2-ethylhexylamino)methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine
SMILESCCCCC(CC)C/N=C(\N)N/C(N)=N/CCCCCC/N=C(N)/N=C(\N)NCC(CC)CCCC
InChIInChI=1S/C26H56N10/c1-5-9-15-21(7-3)19-33-25(29)35-23(27)31-17-13-11-12-14-18-32-24(28)36-26(30)34-20-22(8-4)16-10-6-2/h21-22H,5-20H2,1-4H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36)
InChIKeyLFVVNPBBFUSSHL-UHFFFAOYSA-N
MW508.80 g/mol
LogP3.42
Rot. Bonds19

About 1-[N'-[6-[[amino-[(E)-[amino-(2-ethylhexylamino)methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine

1-[N'-[6-[[amino-[(E)-[amino-(2-ethylhexylamino)methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine (PubChem CID 176523220) has the molecular formula C26H56N10 and a molecular weight of 508.80 g/mol. Its IUPAC name is 1-[N'-[6-[[amino-[(E)-[amino-(2-ethylhexylamino)methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine.

Molecular Properties

Compound Name1-[N'-[6-[[amino-[(E)-[amino-(2-ethylhexylamino)methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine
PubChem CID176523220
Molecular FormulaC26H56N10
Molecular Weight508.80 g/mol
Exact Mass508.47
IUPAC Name1-[N'-[6-[[amino-[(E)-[amino-(2-ethylhexylamino)methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine
SMILESCCCCC(CC)C/N=C(\N)N/C(N)=N/CCCCCC/N=C(N)/N=C(\N)NCC(CC)CCCC
InChIInChI=1S/C26H56N10/c1-5-9-15-21(7-3)19-33-25(29)35-23(27)31-17-13-11-12-14-18-32-24(28)36-26(30)34-20-22(8-4)16-10-6-2/h21-22H,5-20H2,1-4H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36)
InChIKeyLFVVNPBBFUSSHL-UHFFFAOYSA-N
XLogP3.42
TPSA177.58 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.80
LogP ≤ 53.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-[N'-[6-[[amino-[(E)-[amino-(2-ethylhexylamino)methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine?
The IUPAC name of 1-[N'-[6-[[amino-[(E)-[amino-(2-ethylhexylamino)methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine (CID 176523220) is 1-[N'-[6-[[amino-[(E)-[amino-(2-ethylhexylamino)methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine.
What is the SMILES notation for 1-[N'-[6-[[amino-[(E)-[amino-(2-ethylhexylamino)methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine?
The canonical SMILES for 1-[N'-[6-[[amino-[(E)-[amino-(2-ethylhexylamino)methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine is CCCCC(CC)C/N=C(\N)N/C(N)=N/CCCCCC/N=C(N)/N=C(\N)NCC(CC)CCCC.
What is the InChIKey of 1-[N'-[6-[[amino-[(E)-[amino-(2-ethylhexylamino)methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine?
The InChIKey is LFVVNPBBFUSSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H56N10/c1-5-9-15-21(7-3)19-33-25(29)35-23(27)31-17-13-11-12-14-18-32-24(28)36-26(30)34-20-22(8-4)16-10-6-2/h21-22H,5-20H2,1-4H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36).
What are the key properties of 1-[N'-[6-[[amino-[(E)-[amino-(2-ethylhexylamino)methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine?
1-[N'-[6-[[amino-[(E)-[amino-(2-ethylhexylamino)methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine has a molecular weight of 508.80 g/mol, XLogP of 3.42, 19 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-[6-[[amino-[(E)-[amino-(2-ethylhexylamino)methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine is sourced from PubChem (CID 176523220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).