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

C16H28N10O — CID 6539709

IUPAC2-[2-[(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](c2ncccc2N=C(N)N)C[C@H]1O
InChIInChI=1S/C16H28N10O/c17-14(18)24-6-8-4-9(7-25-15(19)20)12(27)5-10(8)13-11(26-16(21)22)2-1-3-23-13/h1-3,8-10,12,27H,4-7H2,(H4,17,18,24)(H4,19,20,25)(H4,21,22,26)/t8-,9+,10+,12-/m1/s1
InChIKeyFDJUJNOQOFELMR-FYLLDIAZSA-N
MW376.47 g/mol
LogP-2.00
Rot. Bonds6

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

2-[2-[(1S,2S,4S,5R)-2,4-bis[(diaminomethylideneamino)methyl]-5-hydroxycyclohexyl]-3-pyridinyl]guanidine (PubChem CID 6539709) has the molecular formula C16H28N10O and a molecular weight of 376.47 g/mol. Its IUPAC name is 2-[2-[(1S,2S,4S,5R)-2,4-bis[(diaminomethylideneamino)methyl]-5-hydroxycyclohexyl]-3-pyridinyl]guanidine.

Molecular Properties

Compound Name2-[2-[(1S,2S,4S,5R)-2,4-bis[(diaminomethylideneamino)methyl]-5-hydroxycyclohexyl]-3-pyridinyl]guanidine
PubChem CID6539709
Molecular FormulaC16H28N10O
Molecular Weight376.47 g/mol
Exact Mass376.24
IUPAC Name2-[2-[(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](c2ncccc2N=C(N)N)C[C@H]1O
InChIInChI=1S/C16H28N10O/c17-14(18)24-6-8-4-9(7-25-15(19)20)12(27)5-10(8)13-11(26-16(21)22)2-1-3-23-13/h1-3,8-10,12,27H,4-7H2,(H4,17,18,24)(H4,19,20,25)(H4,21,22,26)/t8-,9+,10+,12-/m1/s1
InChIKeyFDJUJNOQOFELMR-FYLLDIAZSA-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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Related Compounds

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CID 68978708
CID 69110228
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CID 77891413
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CID 144436819
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CID 168169520
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CID 172214531
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CID 166441408
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CID 166441409

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S,2S,4S,5R)-2,4-bis[(diaminomethylideneamino)methyl]-5-hydroxycyclohexyl]-3-pyridinyl]guanidine?
The IUPAC name of 2-[2-[(1S,2S,4S,5R)-2,4-bis[(diaminomethylideneamino)methyl]-5-hydroxycyclohexyl]-3-pyridinyl]guanidine (CID 6539709) is 2-[2-[(1S,2S,4S,5R)-2,4-bis[(diaminomethylideneamino)methyl]-5-hydroxycyclohexyl]-3-pyridinyl]guanidine.
What is the SMILES notation for 2-[2-[(1S,2S,4S,5R)-2,4-bis[(diaminomethylideneamino)methyl]-5-hydroxycyclohexyl]-3-pyridinyl]guanidine?
The canonical SMILES for 2-[2-[(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](c2ncccc2N=C(N)N)C[C@H]1O.
What is the InChIKey of 2-[2-[(1S,2S,4S,5R)-2,4-bis[(diaminomethylideneamino)methyl]-5-hydroxycyclohexyl]-3-pyridinyl]guanidine?
The InChIKey is FDJUJNOQOFELMR-FYLLDIAZSA-N. The full InChI is InChI=1S/C16H28N10O/c17-14(18)24-6-8-4-9(7-25-15(19)20)12(27)5-10(8)13-11(26-16(21)22)2-1-3-23-13/h1-3,8-10,12,27H,4-7H2,(H4,17,18,24)(H4,19,20,25)(H4,21,22,26)/t8-,9+,10+,12-/m1/s1.
What are the key properties of 2-[2-[(1S,2S,4S,5R)-2,4-bis[(diaminomethylideneamino)methyl]-5-hydroxycyclohexyl]-3-pyridinyl]guanidine?
2-[2-[(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-[2-[(1S,2S,4S,5R)-2,4-bis[(diaminomethylideneamino)methyl]-5-hydroxycyclohexyl]-3-pyridinyl]guanidine is sourced from PubChem (CID 6539709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).