[amino-[[3-chloro-4-(7-methyloctoxy)phenyl]methylazaniumylidene]methyl]-(diaminomethylidene)azanium

C18H32ClN5O+2 — CID 7211016

IUPAC[amino-[[3-chloro-4-(7-methyloctoxy)phenyl]methylazaniumylidene]methyl]-(diaminomethylidene)azanium
SMILESCC(C)CCCCCCOc1ccc(C/[NH+]=C(\N)[NH+]=C(N)N)cc1Cl
InChIInChI=1S/C18H30ClN5O/c1-13(2)7-5-3-4-6-10-25-16-9-8-14(11-15(16)19)12-23-18(22)24-17(20)21/h8-9,11,13H,3-7,10,12H2,1-2H3,(H6,20,21,22,23,24)/p+2
InChIKeyCHGFTOAEZOEWJK-UHFFFAOYSA-P
MW369.94 g/mol
LogP-0.43
Rot. Bonds10

About [amino-[[3-chloro-4-(7-methyloctoxy)phenyl]methylazaniumylidene]methyl]-(diaminomethylidene)azanium

[amino-[[3-chloro-4-(7-methyloctoxy)phenyl]methylazaniumylidene]methyl]-(diaminomethylidene)azanium (PubChem CID 7211016) has the molecular formula C18H32ClN5O+2 and a molecular weight of 369.94 g/mol. Its IUPAC name is [amino-[[3-chloro-4-(7-methyloctoxy)phenyl]methylazaniumylidene]methyl]-(diaminomethylidene)azanium.

Molecular Properties

Compound Name[amino-[[3-chloro-4-(7-methyloctoxy)phenyl]methylazaniumylidene]methyl]-(diaminomethylidene)azanium
PubChem CID7211016
Molecular FormulaC18H32ClN5O+2
Molecular Weight369.94 g/mol
Exact Mass369.23
IUPAC Name[amino-[[3-chloro-4-(7-methyloctoxy)phenyl]methylazaniumylidene]methyl]-(diaminomethylidene)azanium
SMILESCC(C)CCCCCCOc1ccc(C/[NH+]=C(\N)[NH+]=C(N)N)cc1Cl
InChIInChI=1S/C18H30ClN5O/c1-13(2)7-5-3-4-6-10-25-16-9-8-14(11-15(16)19)12-23-18(22)24-17(20)21/h8-9,11,13H,3-7,10,12H2,1-2H3,(H6,20,21,22,23,24)/p+2
InChIKeyCHGFTOAEZOEWJK-UHFFFAOYSA-P
XLogP-0.43
TPSA115.23 Ų
H-Bond Donors5
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.94
LogP ≤ 5-0.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 101

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'}

Analyze [amino-[[3-chloro-4-(7-methyloctoxy)phenyl]methylazaniumylidene]methyl]-(diaminomethylidene)azanium with MolForge

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Related Compounds

[3-chloro-4-(3-methylbutoxy)phenyl]methyl-(diaminomethylidene)azanium;hydrogen sulfate
CID 44661962
[3-chloro-4-(4-methylpentoxy)phenyl]methanol
CID 83159020
(3-chloro-4-nonoxyphenyl)methanol
CID 63533386
4-(3-chloro-4-nonoxyphenyl)butan-2-amine
CID 83951315
1-[[3-chloro-4-(5-methylhexoxy)phenyl]methyl]-3-phenylthiourea
CID 3754308
[3-chloro-4-(4-methoxybutoxy)phenyl]methanol
CID 115777024
(3-chloro-4-nonoxyphenyl)methanamine
CID 63404558
6-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol
CID 107702513
2-(2,4-dichlorophenoxy)acetic acid;6-methylheptyl 3-(2,4-dichlorophenoxy)propanoate
CID 67858556
2-[2-chloro-4-(2-methylpropoxymethyl)phenoxy]ethanamine
CID 86168423
2-(3-chloro-4-nonoxyphenyl)ethanamine
CID 63421979
N-[(3-chloro-4-heptoxyphenyl)methyl]propan-2-amine
CID 63500122

Frequently Asked Questions

What is the IUPAC name of [amino-[[3-chloro-4-(7-methyloctoxy)phenyl]methylazaniumylidene]methyl]-(diaminomethylidene)azanium?
The IUPAC name of [amino-[[3-chloro-4-(7-methyloctoxy)phenyl]methylazaniumylidene]methyl]-(diaminomethylidene)azanium (CID 7211016) is [amino-[[3-chloro-4-(7-methyloctoxy)phenyl]methylazaniumylidene]methyl]-(diaminomethylidene)azanium.
What is the SMILES notation for [amino-[[3-chloro-4-(7-methyloctoxy)phenyl]methylazaniumylidene]methyl]-(diaminomethylidene)azanium?
The canonical SMILES for [amino-[[3-chloro-4-(7-methyloctoxy)phenyl]methylazaniumylidene]methyl]-(diaminomethylidene)azanium is CC(C)CCCCCCOc1ccc(C/[NH+]=C(\N)[NH+]=C(N)N)cc1Cl.
What is the InChIKey of [amino-[[3-chloro-4-(7-methyloctoxy)phenyl]methylazaniumylidene]methyl]-(diaminomethylidene)azanium?
The InChIKey is CHGFTOAEZOEWJK-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H30ClN5O/c1-13(2)7-5-3-4-6-10-25-16-9-8-14(11-15(16)19)12-23-18(22)24-17(20)21/h8-9,11,13H,3-7,10,12H2,1-2H3,(H6,20,21,22,23,24)/p+2.
What are the key properties of [amino-[[3-chloro-4-(7-methyloctoxy)phenyl]methylazaniumylidene]methyl]-(diaminomethylidene)azanium?
[amino-[[3-chloro-4-(7-methyloctoxy)phenyl]methylazaniumylidene]methyl]-(diaminomethylidene)azanium has a molecular weight of 369.94 g/mol, XLogP of -0.43, 10 rotatable bonds, 5 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[[3-chloro-4-(7-methyloctoxy)phenyl]methylazaniumylidene]methyl]-(diaminomethylidene)azanium is sourced from PubChem (CID 7211016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).