N'-[N'-[2-[[amino-[(Z)-[amino(piperazin-1-yl)methylidene]amino]methylidene]amino]cyclohexyl]carbamimidoyl]piperazine-1-carboximidamide

C18H36N12 — CID 20631488

IUPACN'-[N'-[2-[[amino-[(Z)-[amino(piperazin-1-yl)methylidene]amino]methylidene]amino]cyclohexyl]carbamimidoyl]piperazine-1-carboximidamide
SMILESN/C(=N/C(N)=N/C1CCCCC1/N=C(N)/N=C(/N)N1CCNCC1)N1CCNCC1
InChIInChI=1S/C18H36N12/c19-15(27-17(21)29-9-5-23-6-10-29)25-13-3-1-2-4-14(13)26-16(20)28-18(22)30-11-7-24-8-12-30/h13-14,23-24H,1-12H2,(H4,19,21,25,27)(H4,20,22,26,28)
InChIKeyZQZDUXRSKDLQNS-UHFFFAOYSA-N
MW420.57 g/mol
LogP-2.63
Rot. Bonds2

About N'-[N'-[2-[[amino-[(Z)-[amino(piperazin-1-yl)methylidene]amino]methylidene]amino]cyclohexyl]carbamimidoyl]piperazine-1-carboximidamide

N'-[N'-[2-[[amino-[(Z)-[amino(piperazin-1-yl)methylidene]amino]methylidene]amino]cyclohexyl]carbamimidoyl]piperazine-1-carboximidamide (PubChem CID 20631488) has the molecular formula C18H36N12 and a molecular weight of 420.57 g/mol. Its IUPAC name is N'-[N'-[2-[[amino-[(Z)-[amino(piperazin-1-yl)methylidene]amino]methylidene]amino]cyclohexyl]carbamimidoyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[N'-[2-[[amino-[(Z)-[amino(piperazin-1-yl)methylidene]amino]methylidene]amino]cyclohexyl]carbamimidoyl]piperazine-1-carboximidamide
PubChem CID20631488
Molecular FormulaC18H36N12
Molecular Weight420.57 g/mol
Exact Mass420.32
IUPAC NameN'-[N'-[2-[[amino-[(Z)-[amino(piperazin-1-yl)methylidene]amino]methylidene]amino]cyclohexyl]carbamimidoyl]piperazine-1-carboximidamide
SMILESN/C(=N/C(N)=N/C1CCCCC1/N=C(N)/N=C(/N)N1CCNCC1)N1CCNCC1
InChIInChI=1S/C18H36N12/c19-15(27-17(21)29-9-5-23-6-10-29)25-13-3-1-2-4-14(13)26-16(20)28-18(22)30-11-7-24-8-12-30/h13-14,23-24H,1-12H2,(H4,19,21,25,27)(H4,20,22,26,28)
InChIKeyZQZDUXRSKDLQNS-UHFFFAOYSA-N
XLogP-2.63
TPSA184.06 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.57
LogP ≤ 5-2.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 N'-[N'-[2-[[amino-[(Z)-[amino(piperazin-1-yl)methylidene]amino]methylidene]amino]cyclohexyl]carbamimidoyl]piperazine-1-carboximidamide?
The IUPAC name of N'-[N'-[2-[[amino-[(Z)-[amino(piperazin-1-yl)methylidene]amino]methylidene]amino]cyclohexyl]carbamimidoyl]piperazine-1-carboximidamide (CID 20631488) is N'-[N'-[2-[[amino-[(Z)-[amino(piperazin-1-yl)methylidene]amino]methylidene]amino]cyclohexyl]carbamimidoyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-[N'-[2-[[amino-[(Z)-[amino(piperazin-1-yl)methylidene]amino]methylidene]amino]cyclohexyl]carbamimidoyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-[N'-[2-[[amino-[(Z)-[amino(piperazin-1-yl)methylidene]amino]methylidene]amino]cyclohexyl]carbamimidoyl]piperazine-1-carboximidamide is N/C(=N/C(N)=N/C1CCCCC1/N=C(N)/N=C(/N)N1CCNCC1)N1CCNCC1.
What is the InChIKey of N'-[N'-[2-[[amino-[(Z)-[amino(piperazin-1-yl)methylidene]amino]methylidene]amino]cyclohexyl]carbamimidoyl]piperazine-1-carboximidamide?
The InChIKey is ZQZDUXRSKDLQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N12/c19-15(27-17(21)29-9-5-23-6-10-29)25-13-3-1-2-4-14(13)26-16(20)28-18(22)30-11-7-24-8-12-30/h13-14,23-24H,1-12H2,(H4,19,21,25,27)(H4,20,22,26,28).
What are the key properties of N'-[N'-[2-[[amino-[(Z)-[amino(piperazin-1-yl)methylidene]amino]methylidene]amino]cyclohexyl]carbamimidoyl]piperazine-1-carboximidamide?
N'-[N'-[2-[[amino-[(Z)-[amino(piperazin-1-yl)methylidene]amino]methylidene]amino]cyclohexyl]carbamimidoyl]piperazine-1-carboximidamide has a molecular weight of 420.57 g/mol, XLogP of -2.63, 2 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N'-[2-[[amino-[(Z)-[amino(piperazin-1-yl)methylidene]amino]methylidene]amino]cyclohexyl]carbamimidoyl]piperazine-1-carboximidamide is sourced from PubChem (CID 20631488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).