1-[N'-(1-adamantyl)carbamimidoyl]-2-[6-[[[[N'-(1-adamantyl)carbamimidoyl]amino]-aminomethylidene]amino]hexyl]guanidine

C30H52N10 — CID 21436559

IUPAC1-[N'-(1-adamantyl)carbamimidoyl]-2-[6-[[[[N'-(1-adamantyl)carbamimidoyl]amino]-aminomethylidene]amino]hexyl]guanidine
SMILESN/C(=N\CCCCCC/N=C(\N)N/C(N)=N/C12CC3CC(CC(C3)C1)C2)N/C(N)=N/C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H52N10/c31-25(37-27(33)39-29-13-19-7-20(14-29)9-21(8-19)15-29)35-5-3-1-2-4-6-36-26(32)38-28(34)40-30-16-22-10-23(17-30)12-24(11-22)18-30/h19-24H,1-18H2,(H5,31,33,35,37,39)(H5,32,34,36,38,40)
InChIKeyKPTQMXCRDKFJIX-UHFFFAOYSA-N
MW552.82 g/mol
LogP2.92
Rot. Bonds9

About 1-[N'-(1-adamantyl)carbamimidoyl]-2-[6-[[[[N'-(1-adamantyl)carbamimidoyl]amino]-aminomethylidene]amino]hexyl]guanidine

1-[N'-(1-adamantyl)carbamimidoyl]-2-[6-[[[[N'-(1-adamantyl)carbamimidoyl]amino]-aminomethylidene]amino]hexyl]guanidine (PubChem CID 21436559) has the molecular formula C30H52N10 and a molecular weight of 552.82 g/mol. Its IUPAC name is 1-[N'-(1-adamantyl)carbamimidoyl]-2-[6-[[[[N'-(1-adamantyl)carbamimidoyl]amino]-aminomethylidene]amino]hexyl]guanidine.

Molecular Properties

Compound Name1-[N'-(1-adamantyl)carbamimidoyl]-2-[6-[[[[N'-(1-adamantyl)carbamimidoyl]amino]-aminomethylidene]amino]hexyl]guanidine
PubChem CID21436559
Molecular FormulaC30H52N10
Molecular Weight552.82 g/mol
Exact Mass552.44
IUPAC Name1-[N'-(1-adamantyl)carbamimidoyl]-2-[6-[[[[N'-(1-adamantyl)carbamimidoyl]amino]-aminomethylidene]amino]hexyl]guanidine
SMILESN/C(=N\CCCCCC/N=C(\N)N/C(N)=N/C12CC3CC(CC(C3)C1)C2)N/C(N)=N/C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H52N10/c31-25(37-27(33)39-29-13-19-7-20(14-29)9-21(8-19)15-29)35-5-3-1-2-4-6-36-26(32)38-28(34)40-30-16-22-10-23(17-30)12-24(11-22)18-30/h19-24H,1-18H2,(H5,31,33,35,37,39)(H5,32,34,36,38,40)
InChIKeyKPTQMXCRDKFJIX-UHFFFAOYSA-N
XLogP2.92
TPSA177.58 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.82
LogP ≤ 52.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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'-(1-adamantyl)carbamimidoyl]-2-[6-[[[[N'-(1-adamantyl)carbamimidoyl]amino]-aminomethylidene]amino]hexyl]guanidine?
The IUPAC name of 1-[N'-(1-adamantyl)carbamimidoyl]-2-[6-[[[[N'-(1-adamantyl)carbamimidoyl]amino]-aminomethylidene]amino]hexyl]guanidine (CID 21436559) is 1-[N'-(1-adamantyl)carbamimidoyl]-2-[6-[[[[N'-(1-adamantyl)carbamimidoyl]amino]-aminomethylidene]amino]hexyl]guanidine.
What is the SMILES notation for 1-[N'-(1-adamantyl)carbamimidoyl]-2-[6-[[[[N'-(1-adamantyl)carbamimidoyl]amino]-aminomethylidene]amino]hexyl]guanidine?
The canonical SMILES for 1-[N'-(1-adamantyl)carbamimidoyl]-2-[6-[[[[N'-(1-adamantyl)carbamimidoyl]amino]-aminomethylidene]amino]hexyl]guanidine is N/C(=N\CCCCCC/N=C(\N)N/C(N)=N/C12CC3CC(CC(C3)C1)C2)N/C(N)=N/C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[N'-(1-adamantyl)carbamimidoyl]-2-[6-[[[[N'-(1-adamantyl)carbamimidoyl]amino]-aminomethylidene]amino]hexyl]guanidine?
The InChIKey is KPTQMXCRDKFJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N10/c31-25(37-27(33)39-29-13-19-7-20(14-29)9-21(8-19)15-29)35-5-3-1-2-4-6-36-26(32)38-28(34)40-30-16-22-10-23(17-30)12-24(11-22)18-30/h19-24H,1-18H2,(H5,31,33,35,37,39)(H5,32,34,36,38,40).
What are the key properties of 1-[N'-(1-adamantyl)carbamimidoyl]-2-[6-[[[[N'-(1-adamantyl)carbamimidoyl]amino]-aminomethylidene]amino]hexyl]guanidine?
1-[N'-(1-adamantyl)carbamimidoyl]-2-[6-[[[[N'-(1-adamantyl)carbamimidoyl]amino]-aminomethylidene]amino]hexyl]guanidine has a molecular weight of 552.82 g/mol, XLogP of 2.92, 9 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-(1-adamantyl)carbamimidoyl]-2-[6-[[[[N'-(1-adamantyl)carbamimidoyl]amino]-aminomethylidene]amino]hexyl]guanidine is sourced from PubChem (CID 21436559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).