2-[6-[(1S,2S,4S,5R)-2,4-bis[(diaminomethylideneamino)methyl]-5-hydroxycyclohexyl]-3-pyridinyl]guanidine

C16H28N10O — CID 6539708

IUPAC2-[6-[(1S,2S,4S,5R)-2,4-bis[(diaminomethylideneamino)methyl]-5-hydroxycyclohexyl]-3-pyridinyl]guanidine
SMILESNC(N)=NC[C@@H]1C[C@H](CN=C(N)N)[C@@H](c2ccc(N=C(N)N)cn2)C[C@H]1O
InChIInChI=1S/C16H28N10O/c17-14(18)24-5-8-3-9(6-25-15(19)20)13(27)4-11(8)12-2-1-10(7-23-12)26-16(21)22/h1-2,7-9,11,13,27H,3-6H2,(H4,17,18,24)(H4,19,20,25)(H4,21,22,26)/t8-,9+,11+,13-/m1/s1
InChIKeyUDDBDXROOWMJEA-UPBCOZELSA-N
MW376.47 g/mol
LogP-2.00
Rot. Bonds6

About 2-[6-[(1S,2S,4S,5R)-2,4-bis[(diaminomethylideneamino)methyl]-5-hydroxycyclohexyl]-3-pyridinyl]guanidine

2-[6-[(1S,2S,4S,5R)-2,4-bis[(diaminomethylideneamino)methyl]-5-hydroxycyclohexyl]-3-pyridinyl]guanidine (PubChem CID 6539708) has the molecular formula C16H28N10O and a molecular weight of 376.47 g/mol. Its IUPAC name is 2-[6-[(1S,2S,4S,5R)-2,4-bis[(diaminomethylideneamino)methyl]-5-hydroxycyclohexyl]-3-pyridinyl]guanidine.

Molecular Properties

Compound Name2-[6-[(1S,2S,4S,5R)-2,4-bis[(diaminomethylideneamino)methyl]-5-hydroxycyclohexyl]-3-pyridinyl]guanidine
PubChem CID6539708
Molecular FormulaC16H28N10O
Molecular Weight376.47 g/mol
Exact Mass376.24
IUPAC Name2-[6-[(1S,2S,4S,5R)-2,4-bis[(diaminomethylideneamino)methyl]-5-hydroxycyclohexyl]-3-pyridinyl]guanidine
SMILESNC(N)=NC[C@@H]1C[C@H](CN=C(N)N)[C@@H](c2ccc(N=C(N)N)cn2)C[C@H]1O
InChIInChI=1S/C16H28N10O/c17-14(18)24-5-8-3-9(6-25-15(19)20)13(27)4-11(8)12-2-1-10(7-23-12)26-16(21)22/h1-2,7-9,11,13,27H,3-6H2,(H4,17,18,24)(H4,19,20,25)(H4,21,22,26)/t8-,9+,11+,13-/m1/s1
InChIKeyUDDBDXROOWMJEA-UPBCOZELSA-N
XLogP-2.00
TPSA226.32 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.47
LogP ≤ 5-2.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

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 2-[6-[(1S,2S,4S,5R)-2,4-bis[(diaminomethylideneamino)methyl]-5-hydroxycyclohexyl]-3-pyridinyl]guanidine?
The IUPAC name of 2-[6-[(1S,2S,4S,5R)-2,4-bis[(diaminomethylideneamino)methyl]-5-hydroxycyclohexyl]-3-pyridinyl]guanidine (CID 6539708) is 2-[6-[(1S,2S,4S,5R)-2,4-bis[(diaminomethylideneamino)methyl]-5-hydroxycyclohexyl]-3-pyridinyl]guanidine.
What is the SMILES notation for 2-[6-[(1S,2S,4S,5R)-2,4-bis[(diaminomethylideneamino)methyl]-5-hydroxycyclohexyl]-3-pyridinyl]guanidine?
The canonical SMILES for 2-[6-[(1S,2S,4S,5R)-2,4-bis[(diaminomethylideneamino)methyl]-5-hydroxycyclohexyl]-3-pyridinyl]guanidine is NC(N)=NC[C@@H]1C[C@H](CN=C(N)N)[C@@H](c2ccc(N=C(N)N)cn2)C[C@H]1O.
What is the InChIKey of 2-[6-[(1S,2S,4S,5R)-2,4-bis[(diaminomethylideneamino)methyl]-5-hydroxycyclohexyl]-3-pyridinyl]guanidine?
The InChIKey is UDDBDXROOWMJEA-UPBCOZELSA-N. The full InChI is InChI=1S/C16H28N10O/c17-14(18)24-5-8-3-9(6-25-15(19)20)13(27)4-11(8)12-2-1-10(7-23-12)26-16(21)22/h1-2,7-9,11,13,27H,3-6H2,(H4,17,18,24)(H4,19,20,25)(H4,21,22,26)/t8-,9+,11+,13-/m1/s1.
What are the key properties of 2-[6-[(1S,2S,4S,5R)-2,4-bis[(diaminomethylideneamino)methyl]-5-hydroxycyclohexyl]-3-pyridinyl]guanidine?
2-[6-[(1S,2S,4S,5R)-2,4-bis[(diaminomethylideneamino)methyl]-5-hydroxycyclohexyl]-3-pyridinyl]guanidine has a molecular weight of 376.47 g/mol, XLogP of -2.00, 6 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(1S,2S,4S,5R)-2,4-bis[(diaminomethylideneamino)methyl]-5-hydroxycyclohexyl]-3-pyridinyl]guanidine is sourced from PubChem (CID 6539708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).